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2-methyl-1,3-dithiolane
2-methyl-1,3-dithiolane ID: AN-19133
CAS:5616-51-3
Supplier:AN PharmaTech Co Ltd

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SMILES:S1C(SCC1)C	21828
FORMULA: C4H8S2
MASS: 120.2363
EXACT MASS: 120.0067423
INTERATOMIC DISTANCES

              S   1      S   2      C   3      C   4      C   5      C   6
              ------------------------------------------------------------------
   S   1    0.0000 
   S   2    1.6180     0.0000 
   C   3    1.0000     0.9999     0.0000 
   C   4    1.0000     1.6180     1.6180     0.0000 
   C   5    1.6180     1.0000     1.6180     0.9999     0.0000 
   C   6    1.7820     1.7821     1.0001     2.5876     2.5876     0.0000 
   H   7    1.6153     0.9063     0.6200     2.1026     1.8210     0.9064 
   H   8    1.6116     2.0014     2.1989     0.6200     1.1202     3.1853 
   H   9    1.1202     2.1989     2.0014     0.6201     1.6116     2.8881 
   H  10    2.1989     1.1202     2.0014     1.6116     0.6200     2.8881 
   H  11    2.0013     1.6116     2.1988     1.1201     0.6199     3.1853 
   H  12    1.5990     2.1361     1.1766     2.5417     2.7749     0.6200 
   H  13    2.3514     2.3514     1.6201     3.1982     3.1982     0.6200 
   H  14    2.1362     1.5990     1.1766     2.7749     2.5417     0.6200 

              H   7      H   8      H   9      H  10      H  11      H  12
              ------------------------------------------------------------------
   H   7    0.0000 
   H   8    2.6294     0.0000 
   H   9    2.5595     0.8297     0.0000 
   H  10    2.0264     1.6169     2.2129     0.0000 
   H  11    2.4397     0.8704     1.6169     0.8297     0.0000 
   H  12    1.3751     3.1608     2.7117     3.1776     3.3272     0.0000 
   H  13    1.4481     3.8005     3.4690     3.4690     3.8004     0.8769 
   H  14    0.7218     3.3272     3.1777     2.7118     3.1608     1.2400 

              H  13      H  14
              ----------------------
   H  13    0.0000 
   H  14    0.8768     0.0000 



ATOMIC CHARGES
   S   1   -0.1460835579
   S   2   -0.1460835579
   C   3    0.0481810873
   C   4    0.0037656350
   C   5    0.0037656350
   C   6   -0.0440831153
   H   7    0.0522218166
   H   8    0.0384579668
   H   9    0.0384579668
   H  10    0.0384579668
   H  11    0.0384579668
   H  12    0.0248280634
   H  13    0.0248280634
   H  14    0.0248280634


BOND ANGLES
   3    1    4   C3   S3   C3    107.997
   3    2    5   C3   S3   C3    108.000
   1    3    2   S3   C3   S3    108.001
   1    3    6   S3   C3   C3    125.995
   1    3    7   S3   C3   HC    171.001
   2    3    6   S3   C3   C3    126.004
   2    3    7   S3   C3   HC     63.000
   6    3    7   C3   C3   HC     63.004
   1    4    5   S3   C3   C3    108.001
   1    4    8   S3   C3   HC    167.992
   1    4    9   S3   C3   HC     83.996
   5    4    8   C3   C3   HC     84.007
   5    4    9   C3   C3   HC    168.003
   8    4    9   HC   C3   HC     83.996
   2    5    4   S3   C3   C3    108.000
   2    5   10   S3   C3   HC     84.001
   2    5   11   S3   C3   HC    167.999
   4    5   10   C3   C3   HC    167.999
   4    5   11   C3   C3   HC     84.000
  10    5   11   HC   C3   HC     83.999
   3    6   12   C3   C3   HC     90.001
   3    6   13   C3   C3   HC    179.974
   3    6   14   C3   C3   HC     89.996
  12    6   13   HC   C3   HC     90.012
  12    6   14   HC   C3   HC    179.974
  13    6   14   HC   C3   HC     89.991


TORSION ANGLES
   4    1    3    2      0.026
   4    1    3    6    179.974
   4    1    3    7      0.026
   3    1    4    5      0.026
   3    1    4    8    179.974
   3    1    4    9    179.974
   5    2    3    1      0.026
   5    2    3    6    179.974
   5    2    3    7    179.974
   3    2    5    4      0.026
   3    2    5   10    179.974
   3    2    5   11    179.974
   1    3    6   12      0.026
   1    3    6   13    179.974
   1    3    6   14    179.974
   2    3    6   12    179.974
   2    3    6   13      0.026
   2    3    6   14      0.026
   7    3    6   12    179.974
   7    3    6   13      0.026
   7    3    6   14      0.026
   1    4    5    2      0.026
   1    4    5   10    179.974
   1    4    5   11    179.974
   8    4    5    2    179.974
   8    4    5   10      0.026
   8    4    5   11      0.026
   9    4    5    2    179.974
   9    4    5   10      0.026
   9    4    5   11      0.026