1-isothiocyanato-4-[(S)-methanesulfinyl]butane

• ChemBase ID: 105698
• Molecular Formular: C6H11NOS2
• Molecular Mass: 177.28764
• Monoisotopic Mass: 177.02820598
• SMILES: C[S@](=O)CCCCN=C=S
• Canonical SMILES: S=C=NCCCC[S@@](=O)C
• InChI: InChI=1S/C6H11NOS2/c1-10(8)5-3-2-4-7-6-9/h2-5H2,1H3/t10-/m0/s1
• InChIKey: SUVMJBTUFCVSAD-JTQLQIEISA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-4-[(S)-methanesulfinyl]butane
• IUPAC Traditional name: (S)-sulforaphane
• Synonyms: (-)1-Isothiocyanato-4R-methylsulfinyl)butane; L-SULFORAPHANE

Database IDs

• CAS Number: 4478-93-7
• PubChem SID: 162092569
• PubChem CID: 10419733

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.21977109
• LogD (pH = 7.4): 0.21977109
• Log P: 0.21977109
• Molar Refractivity: 49.5677 cm^3
• Polarizability: 19.27231 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: -20°C

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 02193782

((-)1-Isothiocyanato-4R-methylsulfinyl)butane) Purity: 96%
A Phase II enzyme inducer present in broccoli found to inhibit chemically induced mammary tumor formation in rats.

REFERENCES

• Zhang, Y., et al., Proc. Natl. Acad. Sci. USA, 89 : 2399-2403, (1992).