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Grapefruit Mercaptan
CAS: 71159-90-5 | C10H18S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
71159-90-5
Molecular Formula:
C10H18S
Molecular Mass:
170.32 g/mol
Names and Synonyms:
Grapefruit Mercaptan
3-Cyclohexene-1-methanethiol, α,α,4-trimethyl-
α,α,4-Trimethyl-3-cyclohexene-1-methanethiol
1-p-Menthene-8-thiol
Grapefruit mercaptan
2-(4-Methylcyclohex-3-enyl)propane-2-thiol
thioterpineol
2-(4-Methylcyclohex-3-en-1-yl)propane-2-thiol
Identifiers:
SMILES:
CC1=CCC(C(C)(C)S)CC1
InChI:
InChI=1S/C10H18S/c1-8-4-6-9(7-5-8)10(2,3)11/h4,9,11H,5-7H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.32 g/mol | CAS Common Chemistry |
| 170.32099999999997 g/mol | RDKit | |
| 170.112921576 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 54.16300000000004 | RDKit |
