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3DMET: B00654
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| Entry |
B00654 |
| Name |
2-(Methylthio)ethanesulfonate; Methylcoenzyme M; Methyl CoM |
| Formula |
C3H8O3S2 |
| Weight |
155.992 |
| Canonical SMILES |
CSCCS(=O)(=O)[OH-] |
| InChI |
1/C3H8O3S2/c1-7-2-3-8(4,5)6/h4H,2-3H2,1H3/q-1 |
| COMPOUND |
C03920 |
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2D and 3D structures/descriptors
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| 2D Structure |
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| 3D structure (visualized by Jmol) |
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2D descriptors
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3D descriptors
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| Formal charge |
-1
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| Weight |
155.218
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| LogP(o/w) |
-0.347
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| SlogP |
-0.1054
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| LogS |
-0.67449
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| SMR |
3.29472
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| TPSA (A2) |
51.21
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| Number of rings |
0
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| Number of atoms |
15
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| Chiral atoms |
0
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| H-bond acceptor |
0
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| H-bond donor |
0
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| Acidic atoms |
3
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
8
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| Number of bonds |
14
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| Single bonds |
14
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| Rotatable single bonds |
3
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| Double bonds |
0
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| Triple bonds |
0
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| Aromatic bonds |
0
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| Volume (A3) |
121.5
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| ASA (A2) |
319.82
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| VSA (A2) |
157.639
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| Density |
1.28581
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| Diameter |
5
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| Dipole (debye) |
0
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| Globularity |
0.079616
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| Potential energy (kcal/mol) |
-34.797
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| angle bend energy |
13.5606
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| electrostatic energy |
-55.5985
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| non-bond energy |
-53.279
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| out-of-plane energy |
0
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| solvation energy |
-111.562
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| bond stretch-bend energy |
-1.19509
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| torsion energy |
3.54409
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| Van del Waals energy |
2.31952
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Three-dimensionalizing operation
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| converted by |
CONCORD standalone
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| confirmed by |
InChI
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| status |
Completely same chiraliry
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