chempirical

Cyclohexyl isothiocyanate

C7H11NSCAS 1122-82-3141.23 g/mol

Open in Covalent MOL file
SN
Isothiocyanate

Properties

Molecular formula
C7H11NS
Molar mass
141.23 g/mol
Exact mass
141.0612 Da
Density
1.0339 g/mL (at 20 °C)
Melting point
85 °C
Boiling point
220 °C
logP
2.42Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
1

Identifiers

CAS number
1122-82-3
SMILES
S=C=NC1CCCCC1
InChIKey
MZSJGCPBOVTKHR-UHFFFAOYSA-N
InChI
InChI=1S/C7H11NS/c9-6-8-7-4-2-1-3-5-7/h7H,1-5H2

Weigh it out

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

Names and synonyms

4 names
  • Cyclohexane, isothiocyanato-
  • Isothiocyanic acid, cyclohexyl ester
  • Isothiocyanatocyclohexane
  • NSC 60129

Work with Cyclohexyl 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

Cyclopropyl isothiocyanate56601-42-474 % similar N,N'-Dicyclohexylcarbodiimide538-75-057 % similar Cyclohexyl isocyanate3173-53-350 % similar Cyclopentyl isocyanate4747-71-146 % similar Isopropyl isothiocyanate2253-73-838 % similar sec-Butyl isothiocyanate4426-79-336 % similar 1,4-Diisothiocyanatobutane4430-51-733 % similar Cyclohexylformamide766-93-833 % similar

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

Same formula

2-Isopropyl-4-methylthiazole15679-13-7 2-sec-Butylthiazole18277-27-5 2-Isobutylthiazole18640-74-9 2-Ethyl-4,5-dimethylthiazole873-64-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook