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Molecule
3-Mercaptohexanol
CAS: 51755-83-0 · C6H14OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 51755-83-0
- Molecular Formula
- C6H14OS
- Molecular Mass
- 134.24 g/mol
Identifiers
CAS Registry Number
51755-83-0
SMILES
CCCC(S)CCO
InChI Key
TYZFMFVWHZKYSE-UHFFFAOYSA-N
InChI
InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3
Names and Synonyms
- 3-Mercaptohexanol Systematic Name
- 1-Hexanol, 3-mercapto- Synonym
- 3-Mercapto-1-hexanol Synonym
- 3-Mercaptohexanol Synonym
- 3-Sulfanylhexan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.24 g/mol | CAS Common Chemistry |
| 134.244 g/mol | RDKit | |
| 134.237 g/mol | chempirical lib | |
| Canonical SMILES | OCCC(S)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14OS/c1-2-3-6(8)4-5-7/h6-8H,2-5H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=TYZFMFVWHZKYSE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Mercaptohexanol | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 1.4672999999999998 | RDKit |
| 1.4673 | RDKit | |
| Molar Refractivity | 39.384800000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.076536068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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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.
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MW = 134.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14OS.
