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(3-Hydroxy-3-thiophen-2-yl-propyl)-methyl-carbamic acid tert-butyl ester
(3-Hydroxy-3-thiophen-2-yl-propyl)-methyl-carbamic acid tert-butyl ester ID: B204086
Supplier:BEYOND PHARMATECH CORPORATION LIMITED

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SMILES:c1(C(CCN(C)C(=O)OC(C)(C)C)O)sccc1	
FORMULA: C13H21NO3S
MASS: 271.3757
EXACT MASS: 271.1242145
INTERATOMIC DISTANCES

              C   1      C   2      C   3      C   4      N   5      O   6
              ------------------------------------------------------------------
   C   1    0.0000 
   C   2    0.6000     0.0000 
   C   3    1.0374     0.5979     0.0000 
   C   4    1.5839     1.0356     0.5979     0.0000 
   N   5    2.0730     1.5819     1.0356     0.5979     0.0000 
   O   6    1.0374     0.5979     1.0356     1.1958     1.7937     0.0000 
   S   7    0.6000     1.0692     1.6040     2.1040     2.6323     1.2520 
   C   8    0.9708     1.5526     1.9973     2.5546     3.0294     1.8352 
   C   9    0.9708     1.5526     1.8352     2.4299     2.8168     1.9974 
   C  10    0.6000     1.0692     1.2520     1.8498     2.2178     1.6040 
   C  11    2.6081     2.0712     1.5819     1.0356     0.5979     2.1558 
   O  12    2.7409     2.3910     1.7931     1.5811     1.0346     2.7392 
   C  13    3.1651     2.7395     2.1554     1.7931     1.1952     2.9890 
   C  14    3.5849     3.2154     2.6191     2.3301     1.7388     3.5194 
   C  15    2.8107     2.3210     1.7740     1.3101     0.7408     2.4893 
   C  16    3.6384     3.1635     2.6060     2.1554     1.5816     3.3285 
   C  17    2.1569     1.7931     1.1952     1.0347     0.5969     2.1550 
   O  18    1.7942     1.5811     1.0346     1.1948     1.0347     2.0703 

              S   7      C   8      C   9      C  10      C  11      O  12
              ------------------------------------------------------------------
   S   7    0.0000 
   C   8    0.6000     0.0000 
   C   9    0.9708     0.6000     0.0000 
   C  10    0.9708     0.9708     0.6000     0.0000 
   C  11    3.1394     3.5758     3.3976     2.8009     0.0000 
   O  12    3.3390     3.6075     3.2449     2.6701     1.1948     0.0000 
   C  13    3.7518     4.0772     3.7602     3.1712     1.0347     0.5979 
   C  14    4.1821     4.4515     4.0760     3.5085     1.6327     0.8456 
   C  15    3.3731     3.7612     3.5185     2.9188     0.4368     0.8456 
   C  16    4.2093     4.5769     4.2969     3.7012     1.1952     1.1958 
   C  17    2.7523     3.0481     2.7254     2.1356     1.0348     0.5979 
   O  18    2.3917     2.5988     2.2115     1.6450     1.5812     1.0356 

              C  13      C  14      C  15      C  16      C  17      O  18
              ------------------------------------------------------------------
   C  13    0.0000 
   C  14    0.5979     0.0000 
   C  15    0.5980     1.1959     0.0000 
   C  16    0.5979     0.8456     0.8455     0.0000 
   C  17    1.0356     1.4315     0.9005     1.5819     0.0000 
   O  18    1.5819     1.8653     1.4970     2.1558     0.5979     0.0000 




ATOMIC CHARGES
   C   1    0.0373041545
   C   2    0.1818357546
   C   3    0.0596166950
   C   4    0.0997806967
   N   5   -0.2441686161
   O   6   -0.2176939565
   S   7   -0.0883043644
   C   8    0.0351995815
   C   9    0.0072313381
   C  10    0.0051540402
   C  11    0.1182801195
   O  12   -0.4417876240
   C  13    0.1378299096
   C  14    0.0437415187
   C  15    0.0437415187
   C  16    0.0437415187
   C  17    0.4046940445
   O  18   -0.2261963293


BOND ANGLES
   2    1    7   C3  Car   S2    126.002
   2    1   10   C3  Car  Car    125.999
   7    1   10   S2  Car  Car    107.999
   1    2    3  Car   C3   C3    119.995
   1    2    6  Car   C3   O3    120.001
   3    2    6   C3   C3   O3    120.004
   2    3    4   C3   C3   C3    119.992
   3    4    5   C3   C3  Nam    119.992
   4    5   11   C3  Nam   C3    119.992
   4    5   17   C3  Nam   C2    119.994
  11    5   17   C3  Nam   C2    120.014
   1    7    8  Car   S2  Car    108.003
   7    8    9   S2  Car  Car    107.999
   8    9   10  Car  Car  Car    107.996
   1   10    9  Car  Car  Car    108.003
  13   12   17   C3   O3   C2    120.009
  12   13   14   O3   C3   C3     90.008
  12   13   15   O3   C3   C3     90.005
  12   13   16   O3   C3   C3    179.974
  14   13   15   C3   C3   C3    179.974
  14   13   16   C3   C3   C3     90.000
  15   13   16   C3   C3   C3     89.987
   5   17   18  Nam   C2   O2    120.005
   5   17   12  Nam   C2   O3    119.986
  12   17   18   O3   C2   O2    120.009


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


CHIRAL ATOMS
  13   12   17   18    179.974