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3DMET: B00201
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| Entry |
B00201 |
| Name |
Mercaptoethanol; 2-Mercaptoethanol; Thioglycol |
| Formula |
C2H6OS |
| Weight |
78.0139 |
| Canonical SMILES |
OCCS |
| InChI |
1/C2H6OS/c3-1-2-4/h3-4H,1-2H2 |
| CASRN® |
60-24-2 |
| COMPOUND |
C00928 |
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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 |
0
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| Weight |
78.135
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| LogP(o/w) |
0.047
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| SlogP |
-0.0915
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| LogS |
-0.37646
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| SMR |
2.09398
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| TPSA (A2) |
59.03
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| Number of rings |
0
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| Number of atoms |
10
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| Chiral atoms |
0
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| H-bond acceptor |
1
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| H-bond donor |
1
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| Acidic atoms |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
4
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| Number of bonds |
9
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| Single bonds |
9
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| Rotatable single bonds |
1
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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) |
73.5
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| ASA (A2) |
231.415
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| VSA (A2) |
100.366
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| Density |
1.06306
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| Diameter |
3
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| Dipole (debye) |
0
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| Globularity |
0.129038
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| Potential energy (kcal/mol) |
70.0977
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| angle bend energy |
1.01811
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| electrostatic energy |
3.78997
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| non-bond energy |
5.57733
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| out-of-plane energy |
0
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| solvation energy |
-8.16312
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| bond stretch-bend energy |
0.117597
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| torsion energy |
0.825892
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| Van del Waals energy |
1.78736
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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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