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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 Mass:
88.18 g/mol
Names and Synonyms:
Tetrahydrothiophene
Thiophene, tetrahydro-
Tetrahydrothiophene
Tetramethylene sulfide
Thiacyclopentane
Thilane
Thiolane
Thiophane
Tetrahydrothiophen
THT
NSC 5272
Identifiers:
SMILES:
C1CCSC1
InChI:
InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2
Key Properties
Boiling Point
121.12 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-96.16 °C
CAS Common Chemistry
Density
1.00 g/cm³
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 | 88.18 g/mol | CAS Common Chemistry |
| 88.175 g/mol | RDKit | |
| 88.034671256 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 0.9987 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Tetrahydrothiophene | CAS Common Chemistry |
| Boiling Point | 121.12 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 26.55899999999999 | RDKit |
