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

• ChemBase ID: 27702
• Molecular Formular: C17H16N2O2S2
• Molecular Mass: 344.45114
• Monoisotopic Mass: 344.06531976
• SMILES: S(=O)(=O)(N1c2c(CCC1C)cccc2)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)N1C(C)CCc2c1cccc2
• InChI: InChI=1S/C17H16N2O2S2/c1-13-6-7-14-4-2-3-5-17(14)19(13)23(20,21)16-10-8-15(9-11-16)18-12-22/h2-5,8-11,13H,6-7H2,1H3
• InChIKey: TUEPVZRQWTUJEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09971967
• PubChem SID: 160991009
• PubChem CID: 25219002

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.6074443
• LogD (pH = 7.4): 4.607445
• Log P: 4.607445
• Molar Refractivity: 97.1792 cm^3
• Polarizability: 37.51424 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