2-{[4-(trifluoromethyl)pyridin-3-yl]sulfanyl}acetic acid

• ChemBase ID: 10167
• Molecular Formular: C8H6F3NO2S
• Molecular Mass: 237.1989496
• Monoisotopic Mass: 237.0071341
• SMILES: c1cncc(c1C(F)(F)F)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1cnccc1C(F)(F)F
• InChI: InChI=1S/C8H6F3NO2S/c9-8(10,11)5-1-2-12-3-6(5)15-4-7(13)14/h1-3H,4H2,(H,13,14)
• InChIKey: XPBACFWQIBVREX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[4-(trifluoromethyl)pyridin-3-yl]sulfanyl}acetic acid
• IUPAC Traditional name: {[4-(trifluoromethyl)pyridin-3-yl]sulfanyl}acetic acid
• Synonyms: 2-{[4-(Trifluoromethyl)pyridin-3-yl]thio}-acetic acid; 2-[4-(Trifluoromethyl)pyridin-3-ylthio]acetic acid

Database IDs

• CAS Number: 387350-44-9
• MDL Number: MFCD01319255
• PubChem SID: 160973474
• PubChem CID: 2777774

CALCULATED PROPERTIES

• Acid pKa: 3.1653416
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.62122893
• LogD (pH = 7.4): -1.958334
• Log P: 0.41497585
• Molar Refractivity: 48.8659 cm^3
• Polarizability: 18.084673 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140-143°C

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false