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Molecule
2-Methyl-1-Propanethiol
CAS: 513-44-0 · C4H10S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 513-44-0
- Molecular Formula
- C4H10S
- Molecular Mass
- 90.19 g/mol
Identifiers
CAS Registry Number
513-44-0
SMILES
CC(C)CS
InChI Key
BDFAOUQQXJIZDG-UHFFFAOYSA-N
InChI
InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3
Names and Synonyms
- 2-Methyl-1-Propanethiol Systematic Name
- 1-Propanethiol, 2-methyl- Synonym
- 2-Methyl-1-propanethiol Synonym
- Isobutyl mercaptan Synonym
- 1-Isobutanethiol Synonym
- Isobutyl thiol Synonym
- NSC 203271 Synonym
- 2-Methylpropyl mercaptan 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 | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8338 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 88.5 °C | CAS Common Chemistry |
| Canonical SMILES | SCC(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H10S/c1-4(2)3-5/h4-5H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BDFAOUQQXJIZDG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <-70 °C | CAS Common Chemistry |
| Name | 2-Methyl-1-propanethiol | CAS Common Chemistry |
| Heavy Atom Count | 5 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.5722 | RDKit |
| Molar Refractivity | 28.69099999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 90.05032132 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 = 90.19 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10S.
