4-(trifluoromethyl)thian-4-ol

• ChemBase ID: 282885
• Molecular Formular: C6H9F3OS
• Molecular Mass: 186.1952696
• Monoisotopic Mass: 186.03262057
• SMILES: C(C1(CCSCC1)O)(F)(F)F
• Canonical SMILES: FC(C1(O)CCSCC1)(F)F
• InChI: InChI=1S/C6H9F3OS/c7-6(8,9)5(10)1-3-11-4-2-5/h10H,1-4H2
• InChIKey: WTEMWLFCBNLZJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trifluoromethyl)thian-4-ol
• IUPAC Traditional name: 4-(trifluoromethyl)thian-4-ol
• Synonyms: 4-(trifluoromethyl)thian-4-ol

Database IDs

• MDL Number: MFCD16067956
• PubChem SID: 180668416
• PubChem CID: 61644785

CALCULATED PROPERTIES

• Acid pKa: 11.199943
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.2129472
• LogD (pH = 7.4): 1.2128793
• Log P: 1.2129481
• Molar Refractivity: 38.0541 cm^3
• Polarizability: 14.250773 Å^3
• Polar Surface Area: 20.23 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.611

Product Information

• Purity: 95%