3-Bromopropyl isothiocyanate

C₄H₆BrNSCAS 2799-73-7180.06 g/mol

Open in Covalent MOL file

Alkyl halide Isothiocyanate

Properties

Molecular formula: C₄H₆BrNS
Molar mass: 180.06 g/mol
Exact mass: 178.9404 Da
logP: 1.87Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 2
Rotatable bonds: 3

Identifiers

CAS number

2799-73-7

SMILES

S=C=NCCCBr

InChIKey

RIUVKCFFZBZEHS-UHFFFAOYSA-N

InChI

InChI=1S/C4H6BrNS/c5-2-1-3-6-4-7/h1-3H2

Weigh it out

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

Names and synonyms

3 names

Propane, 1-bromo-3-isothiocyanato-
Isothiocyanic acid, 3-bromopropyl ester
1-Bromo-3-(isothiocyanato)propane

Work with 3-Bromopropyl 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

1,4-Diisothiocyanatobutane4430-51-765 % similar Butyl isothiocyanate592-82-552 % similar Pentyl isothiocyanate629-12-950 % similar Dodecyl isothiocyanate1072-32-848 % similar 1-Isothiocyanatooctadecane2877-26-148 % similar Hexyl isothiocyanate4404-45-948 % similar Heptyl isothiocyanate4426-83-948 % similar 1-Isothiocyanatooctane4430-45-948 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook