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Molecule
Thiophene
CAS: 110-02-1 · C4H4S
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 110-02-1
- Molecular Formula
- C4H4S
- Molecular Mass
- 84.14 g/mol
Identifiers
CAS Registry Number
110-02-1
SMILES
c1ccsc1
InChI Key
YTPLMLYBLZKORZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 84.14 g/mol | CAS Common Chemistry |
| 84.14299999999999 g/mol | RDKit | |
| 84.143 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06494 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiophene | CAS Common Chemistry |
| Canonical SMILES | S1C=CC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H | CAS Common Chemistry |
| InChI Key | InChIKey=YTPLMLYBLZKORZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -39.4 °C | CAS Common Chemistry |
| Name | Thiophene | 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 | 1 | RDKit |
| Topological Polar Surface Area | 0.0 Ų | RDKit |
| LogP | 1.7480999999999998 | RDKit |
| 1.7481 | RDKit | |
| Molar Refractivity | 24.318999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 84.003371128 g/mol | RDKit |
| Boiling Point | 84.0 °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 = 84.14 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
