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Molecule
Tetrahydrothiophene
CAS: 110-01-0 · C4H8S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-01-0
- Molecular Formula
- C4H8S
- Molecular Mass
- 88.18 g/mol
Identifiers
CAS Registry Number
110-01-0
SMILES
C1CCSC1
InChI Key
RAOIDOHSFRTOEL-UHFFFAOYSA-N
InChI
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2
Names and Synonyms
- Tetrahydrothiophene Synonym
- Thiophene, tetrahydro- Synonym
- Tetrahydrothiophene Synonym
- Tetramethylene sulfide Synonym
- Thiacyclopentane Synonym
- Thilane Synonym
- Thiolane Synonym
- Thiophane Synonym
- Tetrahydrothiophen Synonym
- THT Synonym
- NSC 5272 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 88.18 g/mol | CAS Common Chemistry |
| 88.175 g/mol | RDKit | |
| 88.168 g/mol | chempirical lib | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9987 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrahydrothiophene | CAS Common Chemistry |
| Canonical SMILES | S1CCCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RAOIDOHSFRTOEL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -96.16 °C | CAS Common Chemistry |
| Name | Tetrahydrothiophene | CAS Common Chemistry |
| Heavy Atom Count | 5 | 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 | 1.5133999999999999 | RDKit |
| 1.5134 | RDKit | |
| Molar Refractivity | 26.55899999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 88.034671256 g/mol | RDKit |
| Boiling Point | 121.12 °C @ 760 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 = 88.18 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
