chempirical

Heptyl isothiocyanate

C8H15NSCAS 4426-83-9157.28 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C8H15NS
Molar mass
157.28 g/mol
Exact mass
157.0925 Da
logP
3.06Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
6

Identifiers

CAS number
4426-83-9
SMILES
CCCCCCCN=C=S
InChIKey
LIPUQNPCPLDDBO-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NS/c1-2-3-4-5-6-7-9-8-10/h2-7H2,1H3

Weigh it out

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

Names and synonyms

4 names
  • Heptane, 1-isothiocyanato-
  • Isothiocyanic acid, heptyl ester
  • 1-Isothiocyanatoheptane
  • 1-Heptyl isothiocyanate

Work with Heptyl 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

Dodecyl isothiocyanate1072-32-8100 % similar 1-Isothiocyanatooctadecane2877-26-1100 % similar Hexyl isothiocyanate4404-45-9100 % 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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook