1-(4-isothiocyanatobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline

• ChemBase ID: 27676
• Molecular Formular: C16H14N2O2S2
• Molecular Mass: 330.42456
• Monoisotopic Mass: 330.0496697
• SMILES: S(=O)(=O)(N1c2c(CCC1)cccc2)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)N1CCCc2c1cccc2
• InChI: InChI=1S/C16H14N2O2S2/c19-22(20,15-9-7-14(8-10-15)17-12-21)18-11-3-5-13-4-1-2-6-16(13)18/h1-2,4,6-10H,3,5,11H2
• InChIKey: KIKROSFKSRRRLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-isothiocyanatobenzenesulfonyl)-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 1-(4-isothiocyanatobenzenesulfonyl)-3,4-dihydro-2H-quinoline
• Synonyms: 1-[(4-Isothiocyanatophenyl)sulfonyl]-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD07625848
• PubChem SID: 160990983
• PubChem CID: 17349500

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.190869
• LogD (pH = 7.4): 4.1908693
• Log P: 4.1908693
• Molar Refractivity: 92.7604 cm^3
• Polarizability: 35.6722 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