4-(propan-2-yloxy)-2-(trifluoromethyl)benzene-1-carbothioamide

• ChemBase ID: 282023
• Molecular Formular: C11H12F3NOS
• Molecular Mass: 263.2792896
• Monoisotopic Mass: 263.05916967
• SMILES: c1(C(F)(F)F)c(C(=S)N)ccc(c1)OC(C)C
• Canonical SMILES: CC(Oc1ccc(c(c1)C(F)(F)F)C(=S)N)C
• InChI: InChI=1S/C11H12F3NOS/c1-6(2)16-7-3-4-8(10(15)17)9(5-7)11(12,13)14/h3-6H,1-2H3,(H2,15,17)
• InChIKey: KNUIVNGBGRXSQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(propan-2-yloxy)-2-(trifluoromethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-isopropoxy-2-(trifluoromethyl)benzenecarbothioamide
• Synonyms: 4-isopropoxy-2-(trifluoromethyl)benzenecarbothioamide

Database IDs

• MDL Number: MFCD11178506
• PubChem SID: 180667554
• PubChem CID: 43138640

CALCULATED PROPERTIES

• Acid pKa: 11.820522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.2073162
• LogD (pH = 7.4): 3.2073307
• Log P: 3.207316
• Molar Refractivity: 64.7316 cm^3
• Polarizability: 23.792082 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.43

Product Information

• Purity: 95%