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

C₆H₁₁NOS₂CAS 142825-10-3177.28 g/mol

Open in Covalent MOL file

Isothiocyanate Sulfoxide

Properties

Molecular formula: C₆H₁₁NOS₂
Molar mass: 177.28 g/mol
Exact mass: 177.0282 Da
logP: 1.25Crippen estimate
Polar surface area: 29.4 Å²
H-bond donors / acceptors: 0 / 3
Rotatable bonds: 5
Stereocentres: Rin SMILES atom order

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

Weigh it out

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

Names and synonyms

4 names

Butane, 1-isothiocyanato-4-[(R)-methylsulfinyl]-
Butane, 1-isothiocyanato-4-(methylsulfinyl)-, (R)-
(-)-Sulforaphane
(R)-Sulforaphane

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

Same formula

Sulforaphane4478-93-7

Elsewhere

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