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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 Weight:
109.15299999999999 g/mol
Names and Synonyms:
2-Thiophenecarbonitrile
2-Thiophenenitrile
2-Thienylcarbonitrile
Thiopheno-2-carbonitrile
2-Thienonitrile
2-Cyanothiophene
2-Thiophenecarbonitrile
Identifiers:
SMILES:
N#Cc1cccs1
InChI:
InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H
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 |
|---|---|---|
| molecular_mass | 109.15 g/mol | Legacy Database |
| density | 1.18 g/cm³ | Legacy Database |
| cas-boiling-point | 192 °C None | Legacy Database |
| cas-canonical-smile | N#CC=1SC=CC1 None | Legacy Database |
| cas-density | 1.1800 g/cm3 @ Temp: 16 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H3NS/c6-4-5-2-1-3-7-5/h1-3H None | Legacy Database |
| cas-inchi-key | InChIKey=CUPOOAWTRIURFT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 125-134 °C (decomp) None | Legacy Database |
| cas-name | 2-Thiophenecarbonitrile None | Legacy Database |
| LogP | 1.61978 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.15299999999999 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 108.998620096 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 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 | 23.79 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 29.033999999999995 | RDKit |
