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Molecule
Tetrahydrothiophen-3-One
CAS: 1003-04-9 · C4H6OS
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1003-04-9
- Molecular Formula
- C4H6OS
- Molecular Mass
- 102.16 g/mol
Identifiers
CAS Registry Number
1003-04-9
SMILES
O=C1CCSC1
InChI Key
DSXFPRKPFJRPIB-UHFFFAOYSA-N
InChI
InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
Names and Synonyms
- Tetrahydrothiophen-3-One Common Name
- 3(2H)-Thiophenone, dihydro- Synonym
- Dihydro-3(2H)-thiophenone Synonym
- 3-Thiophanone Synonym
- 3-Thiacyclopentanone Synonym
- Tetrahydrothiophen-3-one Synonym
- 4,5-Dihydrothiophen-3(2H)-one Synonym
- 3-Oxo-2,3,4,5-tetrahydrothiophene Synonym
- 3-Oxotetrahydrothiophene Synonym
- Thiolan-3-one Synonym
- NSC 241151 Synonym
- Dihydrothiophen-3-one Synonym
- Tetrahydrothien-3-one Synonym
- Dihydrothien-3(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.16 g/mol | CAS Common Chemistry |
| 102.158 g/mol | RDKit | |
| 102.151 g/mol | chempirical lib | |
| Canonical SMILES | O=C1CSCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DSXFPRKPFJRPIB-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Tetrahydrothiophen-3-one | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 0.6924 | RDKit |
| Molar Refractivity | 26.94899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 102.013935812 g/mol | RDKit |
| Boiling Point | 58.2-58.4 °C @ 7 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 102.16 g/mol. Edit any field — others recompute live.
