chempirical

Cyclopropyl isothiocyanate

C4H5NSCAS 56601-42-499.15 g/mol

Open in Covalent MOL file
SN
Isothiocyanate

Properties

Molecular formula
C4H5NS
Molar mass
99.15 g/mol
Exact mass
99.0143 Da
logP
1.25Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
56601-42-4
SMILES
S=C=NC1CC1
InChIKey
JGFBQFKZKSSODQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H5NS/c6-3-5-4-1-2-4/h4H,1-2H2

Weigh it out

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

Names and synonyms

2 names
  • Cyclopropane, isothiocyanato-
  • Isothiocyanatocyclopropane

Work with Cyclopropyl 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 Isotope patternExact mass and the mass spectrum pattern

Similar compounds

Cyclohexyl isothiocyanate1122-82-374 % similar Isopropyl isothiocyanate2253-73-843 % similar sec-Butyl isothiocyanate4426-79-340 % similar N,N'-Dicyclohexylcarbodiimide538-75-036 % similar Hydrogenated mdi5124-30-135 % similar trans-1-Isocyanato-4-methylcyclohexane32175-00-133 % similar Cyclopentyl isocyanate4747-71-133 % similar Cyclohexyl isocyanate3173-53-332 % similar

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

Same formula

2-Methylthiazole3581-87-1 5-Methylthiazole3581-89-3 Allyl isothiocyanate57-06-7 4-Methylthiazole693-95-8

Elsewhere

PubChem CAS Common Chemistry NIST WebBook