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Molecule
Tert-Butyl Sulfide
CAS: 107-47-1 · C8H18S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 107-47-1
- Molecular Formula
- C8H18S
- Molecular Mass
- 146.30 g/mol
Identifiers
CAS Registry Number
107-47-1
SMILES
CC(C)(C)SC(C)(C)C
InChI Key
LNMBCRKRCIMQLW-UHFFFAOYSA-N
InChI
InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3
Names and Synonyms
- Tert-Butyl Sulfide Common Name
- Propane, 2,2′-thiobis[2-methyl- Synonym
- tert-Butyl sulfide Synonym
- 2,2′-Thiobis[2-methylpropane] Synonym
- Di-tert-butyl sulfide Synonym
- 2,2,4,4-Tetramethyl-3-thiapentane Synonym
- Bis(1,1-dimethylethyl) sulfide Synonym
- NSC 4549 Synonym
- 2-tert-Butylsulfanyl-2-methylpropane Synonym
- 2-(tert-Butylsulfanyl)-2-methylpropane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.30 g/mol | CAS Common Chemistry |
| 146.29899999999998 g/mol | RDKit | |
| 146.299 g/mol | RDKit | |
| 146.292 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.001 g/cm3 @ 15 °C | CAS Common Chemistry | |
| Boiling Point | 149.1 °C | CAS Common Chemistry |
| Canonical SMILES | S(C(C)(C)C)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H18S/c1-7(2,3)9-8(4,5)6/h1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LNMBCRKRCIMQLW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -9 °C | CAS Common Chemistry |
| Name | tert-Butyl sulfide | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 3.316600000000002 | RDKit |
| 3.3166 | RDKit | |
| Molar Refractivity | 47.09700000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.112921576 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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20
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.
External Resources
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Quick conversion
MW = 146.30 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18S.
