Back to Search
Molecule
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
Identifiers
CAS Registry Number
13781-53-8
SMILES
N#CCc1ccsc1
InChI Key
GWZCLMWEJWPFFA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2
Names and Synonyms
- 3-Thiopheneacetonitrile Systematic Name
- 3-Thiopheneacetonitrile Synonym
- 3-Thienylacetonitrile Synonym
- 3-Cyanomethylthiophene Synonym
- 2-(3-Thienyl)acetonitrile Synonym
- 2-(Thiophen-3-yl)acetonitrile Synonym
- 2-Thiophen-3-ylacetonitrile Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 123.18 g/mol | CAS Common Chemistry |
| 123.17999999999996 g/mol | RDKit | |
| Density | 1.17 g/cm³ | CAS Common Chemistry |
| 1.172 g/cm3 @ 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 |
| 1.8142 | RDKit | |
| Molar Refractivity | 33.635999999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| Exact Mass | 123.01427016 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
Convert
Quick conversion
MW = 123.18 g/mol; density = 1.170 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H5NS.
