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Molecule
3-Methyl-1-Butanethiol
CAS: 541-31-1 · C5H12S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-31-1
- Molecular Formula
- C5H12S
- Molecular Mass
- 104.22 g/mol
Identifiers
CAS Registry Number
541-31-1
SMILES
CC(C)CCS
InChI Key
GIJGXNFNUUFEGH-UHFFFAOYSA-N
InChI
InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3
Names and Synonyms
- 3-Methyl-1-Butanethiol Systematic Name
- 1-Butanethiol, 3-methyl- Synonym
- 3-Methyl-1-butanethiol Synonym
- iso-Amyl mercaptan Synonym
- Isoamyl sulfhydrate Synonym
- 2-Methyl-4-butanethiol Synonym
- Isoamyl mercaptan Synonym
- Isopentyl mercaptan Synonym
- 3-Methylbutanethiol Synonym
- 3-Methylbutyl mercaptan Synonym
- Isopentylthiol Synonym
- Isopentanethiol Synonym
- 3-Methylbutan-1-thiol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.22 g/mol | CAS Common Chemistry |
| 104.218 g/mol | RDKit | |
| 104.211 g/mol | chempirical lib | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8322 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 120 °C | CAS Common Chemistry |
| Canonical SMILES | SCCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H12S/c1-5(2)3-4-6/h5-6H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GIJGXNFNUUFEGH-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Methyl-1-butanethiol | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.9623000000000004 | RDKit |
| 1.9623 | RDKit | |
| Molar Refractivity | 33.307999999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.065971384 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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| 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.
External Resources
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Quick conversion
MW = 104.22 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H12S.
