4-isothiocyanato-N-(prop-2-en-1-yl)benzene-1-sulfonamide

• ChemBase ID: 27697
• Molecular Formular: C10H10N2O2S2
• Molecular Mass: 254.3286
• Monoisotopic Mass: 254.01836957
• SMILES: S(=O)(=O)(c1ccc(N=C=S)cc1)NCC=C
• Canonical SMILES: C=CCNS(=O)(=O)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C10H10N2O2S2/c1-2-7-12-16(13,14)10-5-3-9(4-6-10)11-8-15/h2-6,12H,1,7H2
• InChIKey: UPOGBKAGURHSDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-(prop-2-en-1-yl)benzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N-(prop-2-en-1-yl)benzenesulfonamide
• Synonyms: N-Allyl-4-isothiocyanatobenzenesulfonamide

Database IDs

• MDL Number: MFCD09971962
• PubChem SID: 160991004
• PubChem CID: 25218997

CALCULATED PROPERTIES

• Acid pKa: 10.034786
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.556016
• LogD (pH = 7.4): 2.5551367
• Log P: 2.5560277
• Molar Refractivity: 69.3382 cm^3
• Polarizability: 26.578783 Å^3
• Polar Surface Area: 58.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false