3-Thiophenecarbonitrile

C5H3NSCAS 1641-09-4109.15 g/mol

Open in Covalent MOL file
NS
Nitrile

Properties

Molecular formula
C5H3NS
Molar mass
109.15 g/mol
Exact mass
108.9986 Da
Boiling point
100–102 °C (at 30 Torr)
logP
1.62Crippen estimate
Polar surface area
23.8 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
0

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
1641-09-4
SMILES
N#Cc1ccsc1
InChIKey
GSXCEVHRIVLFJV-UHFFFAOYSA-N
InChI
InChI=1S/C5H3NS/c6-3-5-1-2-7-4-5/h1-2,4H

Weigh it out

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

Names and synonyms

4 names
  • 3-Cyanothiophene
  • Thiophene-3-nitrile
  • Thiopheno-3-carbonitrile
  • Thiophene-3-carbonitrile

Work with 3-Thiophenecarbonitrile

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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

3-Ethynylthiophene67237-53-052 % similar 1,4-Dicyanobenzene623-26-748 % similar Benzonitrile100-47-043 % similar 3-[2-(Trimethylsilyl)ethynyl]thiophene130995-13-043 % similar (1,1'-Biphenyl)-4,4'-dicarbonitrile1591-30-642 % similar 3,4-Dicyanothiophene,18853-32-242 % similar 3-Thiopheneacetonitrile13781-53-841 % similar Isophthalonitrile626-17-540 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

2-Thiophenecarbonitrile1003-31-2

Elsewhere

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