4-isothiocyanato-N,N-dipropylbenzene-1-sulfonamide

• ChemBase ID: 27699
• Molecular Formular: C13H18N2O2S2
• Molecular Mass: 298.42422
• Monoisotopic Mass: 298.08096983
• SMILES: S(=O)(=O)(c1ccc(N=C=S)cc1)N(CCC)CCC
• Canonical SMILES: CCCN(S(=O)(=O)c1ccc(cc1)N=C=S)CCC
• InChI: InChI=1S/C13H18N2O2S2/c1-3-9-15(10-4-2)19(16,17)13-7-5-12(6-8-13)14-11-18/h5-8H,3-4,9-10H2,1-2H3
• InChIKey: IWSUGUXJYZFGGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-isothiocyanato-N,N-dipropylbenzene-1-sulfonamide
• IUPAC Traditional name: 4-isothiocyanato-N,N-dipropylbenzenesulfonamide
• Synonyms: 4-Isothiocyanato-N,N-dipropylbenzenesulfonamide

Database IDs

• MDL Number: MFCD09971964
• PubChem SID: 160991006
• PubChem CID: 25218999

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.8071141
• LogD (pH = 7.4): 3.8071146
• Log P: 3.8071146
• Molar Refractivity: 83.6174 cm^3
• Polarizability: 32.341145 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false