(1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene

• ChemBase ID: 105699
• Molecular Formular: C6H9NOS2
• Molecular Mass: 175.27176
• Monoisotopic Mass: 175.01255591
• SMILES: CS(=O)/C=C/CCN=C=S
• Canonical SMILES: CS(=O)/C=C/CCN=C=S
• InChI: InChI=1S/C6H9NOS2/c1-10(8)5-3-2-4-7-6-9/h3,5H,2,4H2,1H3
• InChIKey: QKGJFQMGPDVOQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1E)-4-isothiocyanato-1-methanesulfinylbut-1-ene; 4-isothiocyanato-1-methanesulfinylbut-1-ene
• IUPAC Traditional name: raphanin
• Synonyms: Sulforaphen; Sulforaphene; Sativin; Raphanin; (-)4-Isothiocyanato-4R-methylsulfinyl)-1-butene; L-SULFORAPHENE

Database IDs

• CAS Number: 592-95-0
• PubChem SID: 162094208
• PubChem CID: 6433206
• Chemspider ID: 16736047
• Wikipedia Title: Raphanin

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.30723438
• LogD (pH = 7.4): 0.30723438
• Log P: 0.30723438
• Molar Refractivity: 49.6986 cm^3
• Polarizability: 19.030716 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 0°C
• RTECS: NX8944000

Product Information

• Purity: 96%

DETAILS

MP Biomedicals - 02193783

From Radish Seeds
Purity: 96%