chempirical

Dodecyl isothiocyanate

C13H25NSCAS 1072-32-8227.41 g/mol

Open in Covalent MOL file
NS
Isothiocyanate

Properties

Molecular formula
C13H25NS
Molar mass
227.41 g/mol
Exact mass
227.1708 Da
logP
5.01Crippen estimate
Polar surface area
12.4 Ų
H-bond donors / acceptors
0 / 2
Rotatable bonds
11

Identifiers

CAS number
1072-32-8
SMILES
CCCCCCCCCCCCN=C=S
InChIKey
LPVQVNLMFKGGCH-UHFFFAOYSA-N
InChI
InChI=1S/C13H25NS/c1-2-3-4-5-6-7-8-9-10-11-12-14-13-15/h2-12H2,1H3

Weigh it out

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

Work with Dodecyl 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

1-Isothiocyanatooctadecane2877-26-1100 % similar Hexyl isothiocyanate4404-45-9100 % 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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook