1-isothiocyanato-3-methanesulfinylpropane

• ChemBase ID: 105689
• Molecular Formular: C5H9NOS2
• Molecular Mass: 163.26106
• Monoisotopic Mass: 163.01255591
• SMILES: CS(=O)CCCN=C=S
• Canonical SMILES: S=C=NCCCS(=O)C
• InChI: InChI=1S/C5H9NOS2/c1-9(7)4-2-3-6-5-8/h2-4H2,1H3
• InChIKey: LELAOEBVZLPXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-isothiocyanato-3-methanesulfinylpropane
• IUPAC Traditional name: C5H9NOS2
• Synonyms: 3-Methylsulphinylpropylisothiocyanate; Isothiocyanic acid, 3-(Methylsulfinyl)Propyl Ester; IBERIN

Database IDs

• CAS Number: 505-44-2
• PubChem SID: 162092544
• PubChem CID: 10455

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.29759157
• LogD (pH = 7.4): -0.29759157
• Log P: -0.29759157
• Molar Refractivity: 44.9231 cm^3
• Polarizability: 17.43198 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C
• RTECS: NX8950000

Product Information

• Purity: 97%

DETAILS

MP Biomedicals - 02193760

Purity: 97% Sulforaphane homolog.