1-(4-isothiocyanatobenzenesulfonyl)azepane

• ChemBase ID: 27670
• Molecular Formular: C13H16N2O2S2
• Molecular Mass: 296.40834
• Monoisotopic Mass: 296.06531976
• SMILES: S(=O)(=O)(N1CCCCCC1)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)N1CCCCCC1
• InChI: InChI=1S/C13H16N2O2S2/c16-19(17,15-9-3-1-2-4-10-15)13-7-5-12(6-8-13)14-11-18/h5-8H,1-4,9-10H2
• InChIKey: DXVSAGFLARHWIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isothiocyanatobenzenesulfonyl)azepane
• IUPAC Traditional name: 1-(4-isothiocyanatobenzenesulfonyl)azepane
• Synonyms: 1-[(4-Isothiocyanatophenyl)sulfonyl]azepane

Database IDs

• MDL Number: MFCD09971943
• PubChem SID: 160990977
• PubChem CID: 25218981

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.3433883
• LogD (pH = 7.4): 3.3433888
• Log P: 3.3433888
• Molar Refractivity: 81.8152 cm^3
• Polarizability: 31.614819 Å^3
• Polar Surface Area: 49.74 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false