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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
Names and Synonyms:
Thiogeraniol
2,6-Octadiene-1-thiol, 3,7-dimethyl-, (2E)-
2,6-Octadiene-1-thiol, 3,7-dimethyl-, (E)-
(2E)-3,7-Dimethyl-2,6-octadiene-1-thiol
Geranyl mercaptan
Thiogeraniol
(E)-3,7-Dimethylocta-2,6-dienylmercaptan
(E)-3,7-Dimethylocta-2,6-diene-1-thiol
Identifiers:
SMILES:
CC(C)=CCC/C(C)=C/CS
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+
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 |
| 170.321 g/mol | RDKit | |
| 170.112921576 g/mol | RDKit | |
| 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 |
| Molar Refractivity | 56.27500000000004 | RDKit |
