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Molecule
Tert-Butylthiol
CAS: 75-66-1 · C4H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 75-66-1
- Molecular Formula
- C4H10S
- Molecular Mass
- 90.19 g/mol
Identifiers
CAS Registry Number
75-66-1
SMILES
CC(C)(C)S
InChI Key
WMXCDAVJEZZYLT-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3
Names and Synonyms
- Tert-Butylthiol Common Name
- 2-Propanethiol, 2-methyl- Synonym
- 2-Methyl-2-propanethiol Synonym
- tert-Butanethiol Synonym
- tert-Butylthiol Synonym
- 1,1-Dimethylethanethiol Synonym
- 2-Isobutanethiol Synonym
- t-Butylmercaptan Synonym
- t-Butylthiol Synonym
- t-Butanethiol Synonym
- tert-Butyl mercaptan Synonym
- TBM Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 90.19 g/mol | CAS Common Chemistry |
| 90.19099999999999 g/mol | RDKit | |
| 90.191 g/mol | RDKit | |
| 90.184 g/mol | chempirical lib | |
| Density | 0.80 g/cm³ | CAS Common Chemistry |
| 0.80 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tert-Butylthiol | CAS Common Chemistry |
| Canonical SMILES | SC(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S/c1-4(2,3)5/h5H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WMXCDAVJEZZYLT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -0.5 °C | CAS Common Chemistry |
| Name | tert-Butyl mercaptan | CAS Common Chemistry |
| tert-Butylthiol | CAS Common Chemistry | |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7147 | RDKit |
| Molar Refractivity | 28.738999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.05032132 g/mol | RDKit |
| Boiling Point | -63.7-64.2 °C @ 760 Torr | CAS Common Chemistry |
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 = 90.19 g/mol; density = 0.800 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10S.
