chempirical

Sulforaphane

C6H11NOS2CAS 4478-93-7177.28 g/mol

Open in Covalent MOL file
SONS
IsothiocyanateSulfoxide

Properties

Molecular formula
C6H11NOS2
Molar mass
177.28 g/mol
Exact mass
177.0282 Da
Boiling point
125–135 °C (at 0.01 Torr)
logP
1.25Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5

Identifiers

CAS number
4478-93-7
SMILES
CS(=O)CCCCN=C=S
InChIKey
SUVMJBTUFCVSAD-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3

Weigh it out

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

Names and synonyms

7 names
  • Butane, 1-isothiocyanato-4-(methylsulfinyl)-
  • Isothiocyanic acid, 4-(methylsulfinyl)butyl ester
  • Sulforaphan
  • 1-Isothiocyanato-4-(methylsulfinyl)butane
  • 4-Methylsulfinylbutyl isothiocyanate
  • Detoxophane
  • BroccoPhane

Work with Sulforaphane

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-Diisothiocyanatobutane4430-51-754 % similar Pentyl isothiocyanate629-12-948 % similar Dodecyl isothiocyanate1072-32-847 % similar 1-Isothiocyanatooctadecane2877-26-147 % similar Hexyl isothiocyanate4404-45-947 % similar Heptyl isothiocyanate4426-83-947 % similar 1-Isothiocyanatooctane4430-45-947 % similar Butyl isothiocyanate592-82-545 % similar

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

Same formula

1-Isothiocyanato-4-[(R)-methylsulfinyl]butane142825-10-3

Elsewhere

PubChem CAS Common Chemistry NIST WebBook Wikipedia