chempirical

Hexyl isothiocyanate

C7H13NSCAS 4404-45-9143.25 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C7H13NS
Molar mass
143.25 g/mol
Exact mass
143.0769 Da
Melting point
83 °C
Boiling point
210 °C
logP
2.67Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
5

Identifiers

CAS number
4404-45-9
SMILES
CCCCCCN=C=S
InChIKey
WXYAXKKXIGHXDS-UHFFFAOYSA-N
InChI
InChI=1S/C7H13NS/c1-2-3-4-5-6-8-7-9/h2-6H2,1H3

Weigh it out

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

Names and synonyms

5 names
  • Hexane, 1-isothiocyanato-
  • Isothiocyanic acid, hexyl ester
  • 1-Isothiocyanatohexane
  • n-Hexyl isothiocyanate
  • 1-Hexyl isothiocyanate

Work with Hexyl 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

Dodecyl isothiocyanate1072-32-8100 % similar 1-Isothiocyanatooctadecane2877-26-1100 % similar Heptyl isothiocyanate4426-83-9100 % similar 1-Isothiocyanatooctane4430-45-9100 % similar Pentyl isothiocyanate629-12-995 % similar Butyl isothiocyanate592-82-582 % similar 1,4-Diisothiocyanatobutane4430-51-767 % similar Propyl isothiocyanate628-30-865 % similar

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

Same formula

2-Ethyl-2,5-dihydro-4,5-dimethylthiazole76788-46-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook