1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one

• ChemBase ID: 6220
• Molecular Formular: C11H19F3OS
• Molecular Mass: 256.3281696
• Monoisotopic Mass: 256.11087089
• SMILES: CCCCCCCCSCC(=O)C(F)(F)F
• Canonical SMILES: CCCCCCCCSCC(=O)C(F)(F)F
• InChI: InChI=1S/C11H19F3OS/c1-2-3-4-5-6-7-8-16-9-10(15)11(12,13)14/h2-9H2,1H3
• InChIKey: WMQHRXUKAYSPPK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one
• IUPAC Traditional name: 1,1,1-trifluoro-3-(octylsulfanyl)propan-2-one
• Synonyms: 1,1,1-TRIFLUORO-3-(OCTYLTHIO)ACETONE

Database IDs

• PubChem SID: 99445083; 160969645
• PubChem CID: 146089

CALCULATED PROPERTIES

JChem

• Acid pKa: 12.483626
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.850579
• LogD (pH = 7.4): 4.8505754
• Log P: 4.850579
• Molar Refractivity: 62.012 cm^3
• Polarizability: 23.399136 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 4.68
• LOG S: -5.34
• Solubility (Water): 1.16e-03 g/l

DETAILS

DrugBank - DB08612

Drug information: experimental