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Molecule
Grapefruit Mercaptan
CAS: 71159-90-5 · C10H18S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 71159-90-5
- Molecular Formula
- C10H18S
- Molecular Mass
- 170.32 g/mol
Identifiers
CAS Registry Number
71159-90-5
SMILES
CC1=CCC(C(C)(C)S)CC1
InChI Key
ZQPCOAKGRYBBMR-UHFFFAOYSA-N
InChI
InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
Names and Synonyms
- Grapefruit Mercaptan Synonym
- 3-Cyclohexene-1-methanethiol, α,α,4-trimethyl- Synonym
- α,α,4-Trimethyl-3-cyclohexene-1-methanethiol Synonym
- 1-p-Menthene-8-thiol Synonym
- Grapefruit mercaptan Synonym
- 2-(4-Methylcyclohex-3-enyl)propane-2-thiol Synonym
- thioterpineol Synonym
- 2-(4-Methylcyclohex-3-en-1-yl)propane-2-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.32 g/mol | CAS Common Chemistry |
| 170.32099999999997 g/mol | RDKit | |
| 170.321 g/mol | RDKit | |
| 170.314 g/mol | chempirical lib | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Grapefruit_mercaptan | CAS Common Chemistry |
| Canonical SMILES | SC(C)(C)C1CC=C(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZQPCOAKGRYBBMR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1-p-Menthene-8-thiol | CAS Common Chemistry |
| Grapefruit mercaptan | CAS Common Chemistry | |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.441200000000002 | RDKit |
| 3.4412 | RDKit | |
| Molar Refractivity | 54.16300000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 170.112921576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 170.32 g/mol. Edit any field — others recompute live.
