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Tetrahydrothiophen-3-One
CAS: 1003-04-9 | C4H6OS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1003-04-9
Molecular Formula:
C4H6OS
Molecular Mass:
102.16 g/mol
Names and Synonyms:
Tetrahydrothiophen-3-One
3(2H)-Thiophenone, dihydro-
Dihydro-3(2H)-thiophenone
3-Thiophanone
3-Thiacyclopentanone
Tetrahydrothiophen-3-one
4,5-Dihydrothiophen-3(2H)-one
3-Oxo-2,3,4,5-tetrahydrothiophene
3-Oxotetrahydrothiophene
Thiolan-3-one
NSC 241151
Dihydrothiophen-3-one
Tetrahydrothien-3-one
Dihydrothien-3(2H)-one
Identifiers:
SMILES:
O=C1CCSC1
InChI:
InChI=1S/C4H6OS/c5-4-1-2-6-3-4/h1-3H2
Key Properties
Boiling Point
58.2-58.4 °C @ Press: 7 Torr
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.16 g/mol | CAS Common Chemistry |
| 102.158 g/mol | RDKit | |
| 102.013935812 g/mol | RDKit | |
| Boiling Point | 58.2-58.4 °C @ Press: 7 Torr | CAS Common Chemistry |
| 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 | RDKit |
