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3-Thiopheneacetonitrile
CAS: 13781-53-8 | C6H5NS
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
13781-53-8
Molecular Formula:
C6H5NS
Molecular Weight:
123.17999999999996 g/mol
Names and Synonyms:
3-Thiopheneacetonitrile
2-Thiophen-3-ylacetonitrile
2-(Thiophen-3-yl)acetonitrile
2-(3-Thienyl)acetonitrile
3-Cyanomethylthiophene
3-Thienylacetonitrile
3-Thiopheneacetonitrile
Identifiers:
SMILES:
N#CCc1ccsc1
InChI:
InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
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 | 123.18 g/mol | Legacy Database |
| density | 1.17 g/cm³ | Legacy Database |
| cas-boiling-point | 124-125 °C None | Legacy Database |
| cas-canonical-smile | N#CCC1=CSC=C1 None | Legacy Database |
| cas-density | 1.172 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2 None | Legacy Database |
| cas-inchi-key | InChIKey=GWZCLMWEJWPFFA-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 3-Thiopheneacetonitrile None | Legacy Database |
| LogP | 1.81418 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 123.17999999999996 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 123.01427016 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 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 | 33.635999999999996 | RDKit |
