5-sulfanyl-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2(7),5-trien-3-one

• ChemBase ID: 231541
• Molecular Formular: C18H15F3N2OS2
• Molecular Mass: 396.4497096
• Monoisotopic Mass: 396.05778977
• SMILES: n1(c(nc2c(c1=O)c1c(s2)CCCCC1)S)c1c(C(F)(F)F)cccc1
• Canonical SMILES: Sc1nc2sc3c(c2c(=O)n1c1ccccc1C(F)(F)F)CCCCC3
• InChI: InChI=1S/C18H15F3N2OS2/c19-18(20,21)11-7-4-5-8-12(11)23-16(24)14-10-6-2-1-3-9-13(10)26-15(14)22-17(23)25/h4-5,7-8H,1-3,6,9H2,(H,22,25)
• InChIKey: BYPMMZQYPJOKJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-sulfanyl-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• IUPAC Traditional name: 5-sulfanyl-4-[2-(trifluoromethyl)phenyl]-8-thia-4,6-diazatricyclo[7.5.0.0^2,^7]tetradeca-1(9),2(7),5-trien-3-one
• Synonyms: 2-Mercapto-3-(2-trifluoromethyl-phenyl)-3,5,6,7,8,9-hexahydro-10-thia-1,3-diaza-benzo[a]azulen-4-one

Database IDs

• MDL Number: MFCD03973222
• PubChem SID: 164287451
• PubChem CID: 2415316

CALCULATED PROPERTIES

• Acid pKa: 5.71119
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.306642
• LogD (pH = 7.4): 5.4526124
• Log P: 6.4955354
• Molar Refractivity: 99.5932 cm^3
• Polarizability: 35.965782 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.604

Product Information

• Purity: 95%