Back to Search
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 Mass:
123.18 g/mol
Names and Synonyms:
3-Thiopheneacetonitrile
3-Thiopheneacetonitrile
3-Thienylacetonitrile
3-Cyanomethylthiophene
2-(3-Thienyl)acetonitrile
2-(Thiophen-3-yl)acetonitrile
2-Thiophen-3-ylacetonitrile
Identifiers:
SMILES:
N#CCc1ccsc1
InChI:
InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
Key Properties
Boiling Point
124-125 °C
CAS Common Chemistry
Density
1.17 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 | 123.18 g/mol | CAS Common Chemistry |
| 123.17999999999996 g/mol | RDKit | |
| 123.01427016 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.172 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 124-125 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCC1=CSC=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GWZCLMWEJWPFFA-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Thiopheneacetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 23.79 Ų | RDKit |
| LogP | 1.81418 | RDKit |
| Molar Refractivity | 33.635999999999996 | RDKit |
