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Molecule
3-(Methylthio)-1-Hexanol
CAS: 51755-66-9 · C7H16OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 51755-66-9
- Molecular Formula
- C7H16OS
- Molecular Mass
- 148.27 g/mol
Identifiers
CAS Registry Number
51755-66-9
SMILES
CCCC(CCO)SC
InChI Key
JSASXSHMJYRPCM-UHFFFAOYSA-N
InChI
InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3
Names and Synonyms
- 3-(Methylthio)-1-Hexanol Systematic Name
- 1-Hexanol, 3-(methylthio)- Synonym
- 3-(Methylthio)-1-hexanol Synonym
- 3-(Methylthio)hexanol Synonym
- 3-Methylsulfanylhexan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 148.27 g/mol | CAS Common Chemistry |
| 148.271 g/mol | RDKit | |
| 148.264 g/mol | chempirical lib | |
| Canonical SMILES | OCCC(SC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C7H16OS/c1-3-4-7(9-2)5-6-8/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JSASXSHMJYRPCM-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-(Methylthio)-1-hexanol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.9004999999999999 | RDKit |
| 1.9005 | RDKit | |
| Molar Refractivity | 43.913800000000016 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 148.092186132 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 148.27 g/mol. Edit any field — others recompute live.
