chempirical

Raphanin

C6H9NOS2CAS 592-95-0175.26 g/mol

Open in Covalent MOL file
SONS
AlkeneIsothiocyanateSulfoxide

Properties

Molecular formula
C6H9NOS2
Molar mass
175.26 g/mol
Exact mass
175.0126 Da
Boiling point
135 °C
logP
1.37Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
4

Identifiers

CAS number
592-95-0
SMILES
CS(=O)C=CCCN=C=S
InChIKey
QKGJFQMGPDVOQE-UHFFFAOYSA-N
InChI
InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3

Weigh it out

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

Names and synonyms

8 names
  • 1-Butene, 4-isothiocyanato-1-(methylsulfinyl)-
  • Isothiocyanic acid, 4-(methylsulfinyl)-3-butenyl ester
  • Sulforaphen
  • 4-Isothiocyanato-1-(methylsulfinyl)-1-butene
  • Sulforaphene
  • 4-Methylsulfinylbut-3-enyl isothiocyanate
  • 4-Methylsulfinyl-3-butenyl isothiocyanate
  • LFS 01

Work with Raphanin

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

1-Isothiocyanato-4-[(R)-methylsulfinyl]butane142825-10-342 % similar Sulforaphane4478-93-742 % similar Propyl isothiocyanate628-30-836 % similar 1,4-Diisothiocyanatobutane4430-51-735 % similar Butyl isothiocyanate592-82-534 % similar 1-Isothiocyanato-2-methoxyethane38663-85-333 % similar Pentyl isothiocyanate629-12-933 % similar Dodecyl isothiocyanate1072-32-832 % similar

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

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia