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Thiophene
CAS: 110-02-1 | C4H4S
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
110-02-1
Molecular Formula:
C4H4S
Molecular Weight:
84.14299999999999 g/mol
Names and Synonyms:
Thiophene
Synonym
Thiophene
Synonym
Divinylene sulfide
Synonym
Thiofurfuran
Synonym
Thiole
Synonym
Thiotetrole
Synonym
Furan, thio-
Synonym
Thiacyclopentadiene
Synonym
Thiaphene
Synonym
Thiofuran
Synonym
Huile H50
Synonym
Huile HSO
Synonym
Thiophen
Synonym
CP 34
Synonym
NSC 405073
Synonym
Identifiers:
SMILES:
c1ccsc1
InChI:
InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| wikipedia-name | Thiophene None | Legacy Database |
| LogP | 1.7480999999999998 | RDKit |
| cas-name | Thiophene None | Legacy Database |
| molecular_mass | 84.14 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Thiophene None | Legacy Database |
| cas-boiling-point | 84.0 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | S1C=CC=C1 None | Legacy Database |
| cas-density | 1.06494 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H None | Legacy Database |
| cas-inchi-key | InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -39.4 °C None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 84.14299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 84.003371128 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 | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 0.0 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 24.318999999999996 | RDKit |