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Molecule
3-[(2-Mercapto-1-Methylpropyl)Thio]-2-Butanol
CAS: 54957-02-7 · C8H18OS2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 54957-02-7
- Molecular Formula
- C8H18OS2
- Molecular Mass
- 194.37 g/mol
Identifiers
CAS Registry Number
54957-02-7
SMILES
CC(O)C(C)SC(C)C(C)S
InChI Key
PHLKBLKTWMSFGF-UHFFFAOYSA-N
InChI
InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3
Names and Synonyms
- 3-[(2-Mercapto-1-Methylpropyl)Thio]-2-Butanol Systematic Name
- 2-Butanol, 3-[(2-mercapto-1-methylpropyl)thio]- Synonym
- 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol Synonym
- α-Methyl-β-mercaptopropyl α′-methyl-β′-hydroxypropyl sulfide Synonym
- Thionol 966 Synonym
- 3-[(3-Sulfanylbutan-2-yl)sulfanyl]butan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 194.37 g/mol | CAS Common Chemistry |
| 194.36500000000004 g/mol | RDKit | |
| 194.365 g/mol | RDKit | |
| 194.351 g/mol | chempirical lib | |
| Canonical SMILES | OC(C)C(SC(C)C(S)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18OS2/c1-5(9)7(3)11-8(4)6(2)10/h5-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PHLKBLKTWMSFGF-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(2-Mercapto-1-methylpropyl)thio]-2-butanol | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 20.23 Ų | RDKit |
| LogP | 2.195700000000001 | RDKit |
| 2.1957 | RDKit | |
| Molar Refractivity | 56.64380000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 194.079907196 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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.
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MW = 194.37 g/mol. Edit any field — others recompute live.
