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Molecule
Thiogeraniol
CAS: 39067-80-6 · C10H18S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 39067-80-6
- Molecular Formula
- C10H18S
- Molecular Mass
- 170.32 g/mol
Identifiers
CAS Registry Number
39067-80-6
SMILES
CC(C)=CCC/C(C)=C/CS
InChI Key
FACAUSJJVBMWLV-JXMROGBWSA-N
InChI
InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+
Names and Synonyms
- Thiogeraniol Synonym
- 2,6-Octadiene-1-thiol, 3,7-dimethyl-, (2E)- Synonym
- 2,6-Octadiene-1-thiol, 3,7-dimethyl-, (E)- Synonym
- (2E)-3,7-Dimethyl-2,6-octadiene-1-thiol Synonym
- Geranyl mercaptan Synonym
- Thiogeraniol Synonym
- (E)-3,7-Dimethylocta-2,6-dienylmercaptan Synonym
- (E)-3,7-Dimethylocta-2,6-diene-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 170.32 g/mol | CAS Common Chemistry |
| 170.321 g/mol | RDKit | |
| 170.314 g/mol | chempirical lib | |
| Canonical SMILES | SCC=C(C)CCC=C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C10H18S/c1-9(2)5-4-6-10(3)7-8-11/h5,7,11H,4,6,8H2,1-3H3/b10-7+ | CAS Common Chemistry |
| InChI Key | InChIKey=FACAUSJJVBMWLV-JXMROGBWSA-N | CAS Common Chemistry |
| Name | Thiogeraniol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.6089000000000033 | RDKit |
| 3.6089 | RDKit | |
| Molar Refractivity | 56.27500000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 170.112921576 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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5
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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.
External Resources
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MW = 170.32 g/mol. Edit any field — others recompute live.
