chempirical

3-Pyridyl isothiocyanate

C6H4N2SCAS 17452-27-6136.17 g/mol

Open in Covalent MOL file
SNN
Isothiocyanate

Properties

Molecular formula
C6H4N2S
Molar mass
136.17 g/mol
Exact mass
136.0095 Da
Melting point
106.5–108 °C
Boiling point
231–233 °C
logP
1.82Crippen estimate
Polar surface area
25.3 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
1

Identifiers

CAS number
17452-27-6
SMILES
S=C=Nc1cccnc1
InChIKey
VMSZFBSYWXMXRF-UHFFFAOYSA-N
InChI
InChI=1S/C6H4N2S/c9-5-8-6-2-1-3-7-4-6/h1-4H

Weigh it out

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

Names and synonyms

4 names
  • Pyridine, 3-isothiocyanato-
  • Isothiocyanic acid, 3-pyridyl ester
  • 3-Isothiocyanatopyridine
  • Pyridin-3-yl isothiocyanate

Work with 3-Pyridyl isothiocyanate

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

Phenyl isothiocyanate103-72-056 % similar Bitoscanate4044-65-950 % similar 3-Chlorophenyl isothiocyanate2392-68-945 % similar 3-Fluorophenyl isothiocyanate404-72-845 % similar 4-Fluorophenyl isothiocyanate1544-68-945 % similar 3-Bromophenyl isothiocyanate2131-59-144 % similar 3-Methylphenyl isothiocyanate621-30-744 % similar 3-Isothiocyanatobenzonitrile3125-78-842 % similar

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

Same formula

2,1,3-Benzothiadiazole273-13-2

Elsewhere

PubChem CAS Common Chemistry NIST WebBook