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3-Thiophenecarbonitrile
CAS: 1641-09-4 | C5H3NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1641-09-4
Molecular Formula:
C5H3NS
Molecular Weight:
109.15299999999998 g/mol
Names and Synonyms:
3-Thiophenecarbonitrile
Thiopheno-3-carbonitrile
3-Thiophenecarbonitrile
Thiophene-3-nitrile
3-Cyanothiophene
Identifiers:
SMILES:
N#Cc1ccsc1
InChI:
InChI=1S/C5H3NS/c6-3-5-1-2-7-4-5/h1-2,4H
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 |
|---|---|---|
| molecular_mass | 109.15 g/mol | Legacy Database |
| cas-boiling-point | 100-102 °C @ Press: 30 Torr None | Legacy Database |
| cas-canonical-smile | N#CC1=CSC=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C5H3NS/c6-3-5-1-2-7-4-5/h1-2,4H None | Legacy Database |
| cas-inchi-key | InChIKey=GSXCEVHRIVLFJV-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Thiophenecarbonitrile None | Legacy Database |
| LogP | 1.61978 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 109.15299999999998 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 |
