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Molecule
P-Mentha-8-Thiol-3-One
CAS: 38462-22-5 · C10H18OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 38462-22-5
- Molecular Formula
- C10H18OS
- Molecular Mass
- 186.32 g/mol
Identifiers
CAS Registry Number
38462-22-5
SMILES
CC1CCC(C(C)(C)S)C(=O)C1
InChI Key
RVOKNSFEAOYULQ-UHFFFAOYSA-N
InChI
InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3
Names and Synonyms
- P-Mentha-8-Thiol-3-One Synonym
- Cyclohexanone, 2-(1-mercapto-1-methylethyl)-5-methyl- Synonym
- 2-(1-Mercapto-1-methylethyl)-5-methylcyclohexanone Synonym
- Mangone Synonym
- p-Mentha-8-thiol-3-one Synonym
- 5-Methyl-2-(2-sulfanylpropan-2-yl)cyclohexan-1-one Synonym
- 2-(2-Mercaptopropan-2-yl)-5-methylcyclohexan-1-one Synonym
- 2-(2-Mercaptopropan-2-yl)-5-methylcyclohexanone Synonym
- 8-Mercaptomenthone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 186.32 g/mol | CAS Common Chemistry |
| 186.31999999999996 g/mol | RDKit | |
| 186.313 g/mol | chempirical lib | |
| Canonical SMILES | O=C1CC(C)CCC1C(S)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18OS/c1-7-4-5-8(9(11)6-7)10(2,3)12/h7-8,12H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RVOKNSFEAOYULQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | p-Mentha-8-thiol-3-one | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 2.700100000000001 | RDKit |
| 2.7001 | RDKit | |
| Molar Refractivity | 54.57700000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.9 | RDKit |
| Exact Mass | 186.107836196 g/mol | RDKit |
| Boiling Point | 120 °C @ 10 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
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MW = 186.32 g/mol. Edit any field — others recompute live.
