3-Methylthiopropyl isothiocyanate

C₅H₉NS₂CAS 505-79-3147.25 g/mol

Open in Covalent MOL file

Isothiocyanate Sulfide

Properties

Molecular formula: C₅H₉NS₂
Molar mass: 147.25 g/mol
Exact mass: 147.0176 Da
Boiling point: 116 °C (at 9 Torr)
logP: 1.84Crippen estimate
Polar surface area: 12.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 4

Identifiers

CAS number

505-79-3

SMILES

CSCCCN=C=S

InChIKey

LDKSCZJUIURGMW-UHFFFAOYSA-N

InChI

InChI=1S/C5H9NS2/c1-8-4-2-3-6-5-7/h2-4H2,1H3

Weigh it out

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

Names and synonyms

7 names

Propane, 1-isothiocyanato-3-(methylthio)-
Isothiocyanic acid, 3-(methylthio)propyl ester
1-Isothiocyanato-3-(methylthio)propane
Iberverin
3-Methylsulfanylpropylisothiocyanate
1-Isothiocyanato-3-(methylsulfanyl)propane
1-Isothiocyanato-3-methylsulfanylpropane

Work with 3-Methylthiopropyl 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-Diisothiocyanatobutane4430-51-757 % 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