1-Isothiocyanato-4-[(R)-methylsulfinyl]butane

C6H11NOS2CAS 142825-10-3177.28 g/mol

Open in Covalent MOL file
SONS
IsothiocyanateSulfoxide

Properties

Molecular formula
C6H11NOS2
Molar mass
177.28 g/mol
Exact mass
177.0282 Da
logP
1.25Crippen estimate
Polar surface area
29.4 Ų
H-bond donors / acceptors
0 / 3
Rotatable bonds
5
Stereocentres
Rin SMILES atom order

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
142825-10-3
SMILES
C[S@@](=O)CCCCN=C=S
InChIKey
SUVMJBTUFCVSAD-SNVBAGLBSA-N
InChI
InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m1/s1

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

Names and synonyms

5 names
  • Butane, 1-isothiocyanato-4-[(R)-methylsulfinyl]-
  • Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (R)-
  • (-)-Sulforaphane
  • (R)-Sulforaphane
  • 1-Isothiocyanato-4-((R)-methylsulfinyl)butane

Work with 1-Isothiocyanato-4-[(R)-methylsulfinyl]butane

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

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Sulforaphane4478-93-7Stereo not defined

Similar compounds

1,4-Diisothiocyanatobutane4430-51-754 % similar Pentyl isothiocyanate629-12-948 % similar Dodecyl isothiocyanate1072-32-847 % similar 1-Isothiocyanatooctadecane2877-26-147 % similar Tetradecyl isothiocyanate3224-48-447 % similar Hexyl isothiocyanate4404-45-947 % similar Heptyl isothiocyanate4426-83-947 % similar 1-Isothiocyanatooctane4430-45-947 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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