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Molecule
2-Thiophenecarbonitrile
CAS: 1003-31-2 · C5H3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 1003-31-2
- Molecular Formula
- C5H3NS
- Molecular Mass
- 109.15 g/mol
Identifiers
CAS Registry Number
1003-31-2
SMILES
N#Cc1cccs1
InChI Key
CUPOOAWTRIURFT-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
Names and Synonyms
- 2-Thiophenecarbonitrile Systematic Name
- 2-Thiophenecarbonitrile Synonym
- 2-Cyanothiophene Synonym
- 2-Thienonitrile Synonym
- 2-Thienylcarbonitrile Synonym
- Thiopheno-2-carbonitrile Synonym
- 2-Thiophenenitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 109.15 g/mol | CAS Common Chemistry |
| 109.15299999999999 g/mol | RDKit | |
| 109.153 g/mol | RDKit | |
| Density | 1.18 g/cm³ | CAS Common Chemistry |
| 1.1800 g/cm3 @ 16 °C | CAS Common Chemistry | |
| Boiling Point | 192 °C | CAS Common Chemistry |
| Canonical SMILES | N#CC=1SC=CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H | CAS Common Chemistry |
| InChI Key | InChIKey=CUPOOAWTRIURFT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 125-134 °C (decomp) | CAS Common Chemistry |
| Name | 2-Thiophenecarbonitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.61978 | RDKit |
| 1.6198 | RDKit | |
| Molar Refractivity | 29.033999999999995 cm³/mol | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Ring Count | 1 | RDKit |
| Exact Mass | 108.998620096 g/mol | RDKit |
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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MW = 109.15 g/mol; density = 1.180 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H3NS.
