chempirical

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

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

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

Names and synonyms

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

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-Thiopheneacetonitrile13781-53-841 % similar Isophthalonitrile626-17-540 % similar 4-(1,1-Dimethylethyl)benzonitrile4210-32-638 % similar 4-Methylbenzonitrile104-85-837 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Same formula

2-Thiophenecarbonitrile1003-31-2

Elsewhere

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