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2-[1-(sulfanylmethyl)cyclopropyl]acetic acid
2-[1-(sulfanylmethyl)cyclopropyl]acetic acid ID: AN-6799
CAS:162515-68-6
Supplier:AN PharmaTech Co Ltd

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SMILES:SCC1(CC1)CC(=O)O	9793825
FORMULA: C6H10O2S
MASS: 146.2074
EXACT MASS: 146.0401506
INTERATOMIC DISTANCES

              S   1      O   2      O   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   O   2    4.0000     0.0000 
   O   3    2.6458     1.7320     0.0000 
   C   4    1.7321     2.6457     2.0000     0.0000 
   C   5    2.3942     3.1196     2.9093     1.0000     0.0000 
   C   6    1.5060     3.6326     2.9093     1.0000     1.0000     0.0000 
   C   7    2.6458     1.7320     1.7320     1.0000     1.4142     1.9318 
   C   8    1.0000     3.0000     1.7321     1.0001     1.9319     1.4142 
   C   9    3.0000     1.0000     1.0000     1.7320     2.3941     2.7320 
   H  10    2.7667     3.6539     3.5293     1.5967     0.6200     1.2648 
   H  11    2.8897     2.7323     2.8663     1.2648     0.6200     1.5967 
   H  12    0.9217     3.8686     2.8663     1.2648     1.5967     0.6200 
   H  13    1.8560     4.1906     3.5293     1.5968     1.2648     0.6200 
   H  14    2.8114     2.1828     2.3451     1.0813     0.9736     1.7618 
   H  15    3.2657     1.4155     2.0295     1.5968     1.7679     2.4655 
   H  16    1.5968     2.4266     1.1266     1.0813     2.0797     1.8413 
   H  17    1.0813     3.1671     1.6278     1.5968     2.5501     1.9935 
   H  18    0.6200     4.3433     2.8292     2.2901     3.0084     2.1242 
   H  19    4.3433     0.6200     1.8396     3.1407     3.6973     4.1393 

              C   7      C   8      C   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   C   7    0.0000 
   C   8    1.7321     0.0000 
   C   9    1.0000     2.0000     0.0000 
   H  10    1.9934     2.4655     2.9878     0.0000 
   H  11    1.1742     2.2648     2.1649     0.9499     0.0000 
   H  12    2.2647     1.1741     2.9046     1.8797     2.1652     0.0000 
   H  13    2.4655     1.9934     3.3214     1.2153     1.8798     0.9498 
   H  14    0.6200     2.0296     1.5967     1.4713     0.5714     2.2350 
   H  15    0.6200     2.3452     1.0812     2.2582     1.3218     2.8533 
   H  16    1.4156     0.6201     1.4331     2.6770     2.2487     1.7413 
   H  17    2.1829     0.6200     2.1943     3.0847     2.8571     1.6391 
   H  18    3.1408     1.4157     3.3533     3.3863     3.4875     1.5287 
   H  19    2.2901     3.3533     1.4158     4.2481     3.3378     4.3175 

              H  13      H  14      H  15      H  16      H  17      H  18
              ------------------------------------------------------------------
   H  13    0.0000 
   H  14    2.1875     0.0000 
   H  15    2.9476     0.7971     0.0000 
   H  16    2.4556     1.8728     1.9785     0.0000 
   H  17    2.5381     2.5704     2.7657     0.7971     0.0000 
   H  18    2.4396     3.3700     3.7574     1.9203     1.2046     0.0000 
   H  19    4.7177     2.7806     2.0284     2.7466     3.4184     4.6200 

              H  19
              -----------
   H  19    0.0000 



ATOMIC CHARGES
   S   1   -0.1776929429
   O   2   -0.4805975959
   O   3   -0.2510007187
   C   4   -0.0104184435
   C   5   -0.0455886273
   C   6   -0.0455886273
   C   7    0.0511393946
   C   8   -0.0031569446
   C   9    0.3052527052
   H  10    0.0271141635
   H  11    0.0271141635
   H  12    0.0271141635
   H  13    0.0271141635
   H  14    0.0383153485
   H  15    0.0383153485
   H  16    0.0379317468
   H  17    0.0379317468
   H  18    0.1016495721
   H  19    0.2950513836


BOND ANGLES
   8    1   18   C3   S3   HC    119.998
   9    2   19   C2   O3   HO    120.001
   5    4    6   C3   C3   C3     60.001
   5    4    7   C3   C3   C3     90.000
   5    4    8   C3   C3   C3    149.999
   6    4    7   C3   C3   C3    150.001
   6    4    8   C3   C3   C3     89.997
   7    4    8   C3   C3   C3    120.001
   4    5    6   C3   C3   C3     59.999
   4    5   10   C3   C3   HC    159.993
   4    5   11   C3   C3   HC    100.005
   6    5   10   C3   C3   HC     99.994
   6    5   11   C3   C3   HC    160.004
  10    5   11   HC   C3   HC    100.002
   4    6    5   C3   C3   C3     59.999
   4    6   12   C3   C3   HC    100.005
   4    6   13   C3   C3   HC    160.002
   5    6   12   C3   C3   HC    160.004
   5    6   13   C3   C3   HC    100.003
  12    6   13   HC   C3   HC     99.993
   4    7    9   C3   C3   C2    120.001
   4    7   14   C3   C3   HC     80.004
   4    7   15   C3   C3   HC    160.002
   9    7   14   C2   C3   HC    159.996
   9    7   15   C2   C3   HC     79.997
  14    7   15   HC   C3   HC     79.999
   1    8    4   S3   C3   C3    120.001
   1    8   16   S3   C3   HC    160.003
   1    8   17   S3   C3   HC     80.006
   4    8   16   C3   C3   HC     79.996
   4    8   17   C3   C3   HC    159.993
  16    8   17   HC   C3   HC     79.997
   2    9    3   O3   C2   O2    119.999
   2    9    7   O3   C2   C3    120.001
   3    9    7   O2   C2   C3    120.001


TORSION ANGLES
  18    1    8    4    179.974
  18    1    8   16      0.026
  18    1    8   17      0.026
  19    2    9    3      0.026
  19    2    9    7    179.974
   6    4    5    6      0.026
   6    4    5   10      0.026
   6    4    5   11    179.974
   7    4    5    6    179.974
   7    4    5   10    179.974
   7    4    5   11      0.026
   8    4    5    6      0.026
   8    4    5   10      0.026
   8    4    5   11    179.974
   5    4    6    5      0.026
   5    4    6   12    179.974
   5    4    6   13      0.026
   7    4    6    5      0.026
   7    4    6   12    179.974
   7    4    6   13      0.026
   8    4    6    5    179.974
   8    4    6   12      0.026
   8    4    6   13    179.974
   5    4    7    9    179.974
   5    4    7   14      0.026
   5    4    7   15      0.026
   6    4    7    9    179.974
   6    4    7   14      0.026
   6    4    7   15      0.026
   8    4    7    9      0.026
   8    4    7   14    179.974
   8    4    7   15    179.974
   5    4    8    1      0.026
   5    4    8   16    179.974
   5    4    8   17    179.974
   6    4    8    1      0.026
   6    4    8   16    179.974
   6    4    8   17    179.974
   7    4    8    1    179.974
   7    4    8   16      0.026
   7    4    8   17      0.026
   4    5    6    4      0.026
   4    5    6   12      0.026
   4    5    6   13    179.974
  10    5    6    4    179.974
  10    5    6   12    179.974
  10    5    6   13      0.026
  11    5    6    4      0.026
  11    5    6   12      0.026
  11    5    6   13    179.974
   4    7    9    2    179.974
   4    7    9    3      0.026
  14    7    9    2      0.026
  14    7    9    3    179.974
  15    7    9    2      0.026
  15    7    9    3    179.974