3-Thiopheneacetonitrile

C6H5NSCAS 13781-53-8123.17 g/mol

Open in Covalent MOL file
NS
Nitrile

Properties

Molecular formula
C6H5NS
Molar mass
123.17 g/mol
Exact mass
123.0143 Da
Density
1.172 g/mL (at 20 °C)
Boiling point
124–125 °C
logP
1.81Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Hazards

Warning
Irritant (GHS07)

Aggregated from 47 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number
13781-53-8
SMILES
N#CCc1ccsc1
InChIKey
GWZCLMWEJWPFFA-UHFFFAOYSA-N
InChI
InChI=1S/C6H5NS/c7-3-1-6-2-4-8-5-6/h2,4-5H,1H2

Weigh it out

Type any one amount. The others follow from the molar mass and density.

Names and synonyms

5 names
  • 3-Thienylacetonitrile
  • 3-Cyanomethylthiophene
  • 2-(3-Thienyl)acetonitrile
  • 2-(Thiophen-3-yl)acetonitrile
  • 2-Thiophen-3-ylacetonitrile

Work with 3-Thiopheneacetonitrile

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Boiling point under vacuumAt any pressure, from its normal boiling point Isotope patternExact mass and the mass spectrum pattern

Similar compounds

1,4-Benzenediacetonitrile622-75-354 % similar Benzyl cyanide140-29-450 % similar 3-Ethylthiophene1795-01-346 % similar 3-Thiophenemethanamine27757-86-446 % similar 3-(Bromomethyl)thiophene34846-44-146 % similar 1,3-Benzenediacetonitrile626-22-246 % similar Thiophene-3-methanol71637-34-846 % similar 3-Butylthiophene34722-01-545 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Thiopheneacetonitrile20893-30-5 3-Methylthiophene-2-carbonitrile55406-13-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook