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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 Weight:
88.175 g/mol
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
Identifiers:
SMILES:
C1CCSC1
InChI:
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.175 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.034671256 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.5133999999999999 | RDKit |
| molecular_mass | 88.18 g/mol | Legacy Database |
| density | 1.00 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Tetrahydrothiophene None | Legacy Database |
| cas-boiling-point | 121.12 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | S1CCCC1 None | Legacy Database |
| cas-density | 0.9987 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RAOIDOHSFRTOEL-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -96.16 °C None | Legacy Database |
| cas-name | Tetrahydrothiophene None | Legacy Database |
| wikipedia-name | Tetrahydrothiophene None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 26.55899999999999 | RDKit |