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

• ChemBase ID: 27693
• Molecular Formular: C17H15FN2O2S2
• Molecular Mass: 362.4416032
• Monoisotopic Mass: 362.05589795
• SMILES: S(=O)(=O)(N1c2c(cc(cc2)F)CCC1C)c1ccc(N=C=S)cc1
• Canonical SMILES: S=C=Nc1ccc(cc1)S(=O)(=O)N1C(C)CCc2c1ccc(c2)F
• InChI: InChI=1S/C17H15FN2O2S2/c1-12-2-3-13-10-14(18)4-9-17(13)20(12)24(21,22)16-7-5-15(6-8-16)19-11-23/h4-10,12H,2-3H2,1H3
• InChIKey: IWRWMQMJLHPEIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-fluoro-1-(4-isothiocyanatobenzenesulfonyl)-2-methyl-1,2,3,4-tetrahydroquinoline
• IUPAC Traditional name: 6-fluoro-1-(4-isothiocyanatobenzenesulfonyl)-2-methyl-3,4-dihydro-2H-quinoline
• Synonyms: 6-Fluoro-1-[(4-isothiocyanatophenyl)sulfonyl]-2-methyl-1,2,3,4-tetrahydroquinoline

Database IDs

• MDL Number: MFCD09971958
• PubChem SID: 160991000
• PubChem CID: 25218993

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.750146
• LogD (pH = 7.4): 4.7501464
• Log P: 4.7501464
• Molar Refractivity: 97.3956 cm^3
• Polarizability: 37.180984 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