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3DMET: B00138
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| Entry |
B00138 |
| Name |
Dimethyl sulfide; Methyl sulfide; Methyl thioether |
| Formula |
C2H6S |
| Weight |
62.019 |
| Canonical SMILES |
CSC |
| InChI |
1/C2H6S/c1-3-2/h1-2H3 |
| CASRN® |
75-18-3 |
| COMPOUND |
C00580 |
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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 |
62.136
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| LogP(o/w) |
0.844
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| SlogP |
0.9792
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| LogS |
-0.58242
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| SMR |
1.944
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| TPSA (A2) |
0
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| Number of rings |
0
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| Number of atoms |
9
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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 |
0
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| Basic atoms |
0
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| Aromatic atoms |
0
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| Heavy atoms |
3
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| Number of bonds |
8
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| Single bonds |
8
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| Rotatable single bonds |
0
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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) |
68
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| ASA (A2) |
218.593
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| VSA (A2) |
94.6491
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| Density |
0.913765
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| Diameter |
2
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| Dipole (debye) |
0
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| Globularity |
0.145762
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| Potential energy (kcal/mol) |
3.50715
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| angle bend energy |
0.29053
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| electrostatic energy |
2.22045e-16
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| non-bond energy |
0.271385
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| out-of-plane energy |
0
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| solvation energy |
-1.67557
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| bond stretch-bend energy |
0.036873
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| torsion energy |
2.72312
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| Van del Waals energy |
0.271385
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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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