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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 Mass:
84.14 g/mol
Names and Synonyms:
Thiophene
Thiophene
Divinylene sulfide
Thiofurfuran
Thiole
Thiotetrole
Furan, thio-
Thiacyclopentadiene
Thiaphene
Thiofuran
Huile H50
Huile HSO
Thiophen
CP 34
NSC 405073
Identifiers:
SMILES:
c1ccsc1
InChI:
InChI=1S/C4H4S/c1-2-4-5-3-1/h1-4H
Key Properties
Boiling Point
84.0 °C @ Press: 760 Torr
CAS Common Chemistry
Melting Point
-39.4 °C
CAS Common Chemistry
Density
1.06 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 | 84.14 g/mol | CAS Common Chemistry |
| 84.14299999999999 g/mol | RDKit | |
| 84.003371128 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.06494 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Thiophene | CAS Common Chemistry |
| Boiling Point | 84.0 °C @ Press: 760 Torr | 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 |
| Molar Refractivity | 24.318999999999996 | RDKit |
