4-isothiocyanato-N-propylbenzene-1-sulfonamide

• ChemBase ID: 27698
• Molecular Formular: C10H12N2O2S2
• Molecular Mass: 256.34448
• Monoisotopic Mass: 256.03401963
• SMILES: S(=O)(=O)(c1ccc(N=C=S)cc1)NCCC
• Canonical SMILES: CCCNS(=O)(=O)c1ccc(cc1)N=C=S
• InChI: InChI=1S/C10H12N2O2S2/c1-2-7-12-16(13,14)10-5-3-9(4-6-10)11-8-15/h3-6,12H,2,7H2,1H3
• InChIKey: OXYHGHJZDGXDPM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N-propylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N-propylbenzenesulfonamide
• Synonyms: 4-Isothiocyanato-N-propylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09971963
• PubChem SID: 160991005
• PubChem CID: 25218998

CALCULATED PROPERTIES

• Acid pKa: 10.04737
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7040968
• LogD (pH = 7.4): 2.7032428
• Log P: 2.7041082
• Molar Refractivity: 69.4481 cm^3
• Polarizability: 26.822506 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