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Molecule
Tetramethylene Sulfoxide
CAS: 1600-44-8 · C4H8OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1600-44-8
- Molecular Formula
- C4H8OS
- Molecular Mass
- 104.17 g/mol
Identifiers
CAS Registry Number
1600-44-8
SMILES
O=S1CCCC1
InChI Key
ISXOBTBCNRIIQO-UHFFFAOYSA-N
InChI
InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2
Names and Synonyms
- Tetramethylene Sulfoxide Synonym
- Thiophene, tetrahydro-, 1-oxide Synonym
- Tetrahydrothiophene 1-oxide Synonym
- Tetramethylene sulfoxide Synonym
- Thiophane oxide Synonym
- Tetrahydrothiophene oxide Synonym
- Thiophane monoxide Synonym
- Thiophane 1-oxide Synonym
- Tetrahydrothiophene sulfoxide Synonym
- Tetrahydrothiophene S-oxide Synonym
- Thiolane 1-oxide Synonym
- Thiolane sulfoxide Synonym
- NSC 65433 Synonym
- TMSO Synonym
- 1-Oxo-tetrahydrothiophene Synonym
- Tetrahydrothiophene-1-monoxide Synonym
- 1λ4-Thiolan-1-one Synonym
- tetrahydrothiophene 1-oxide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.17 g/mol | CAS Common Chemistry |
| 104.174 g/mol | RDKit | |
| 104.167 g/mol | chempirical lib | |
| Canonical SMILES | O=S1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8OS/c5-6-3-1-2-4-6/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ISXOBTBCNRIIQO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetramethylene sulfoxide | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.5289 | RDKit |
| Molar Refractivity | 27.11039999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.029585876 g/mol | RDKit |
| Boiling Point | 105-107 °C @ 12 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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Quick conversion
MW = 104.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8OS.
