4-(2-fluorophenoxymethyl)benzene-1-carbothioamide

• ChemBase ID: 281664
• Molecular Formular: C14H12FNOS
• Molecular Mass: 261.3145832
• Monoisotopic Mass: 261.06236323
• SMILES: C(=S)(c1ccc(COc2c(F)cccc2)cc1)N
• Canonical SMILES: Fc1ccccc1OCc1ccc(cc1)C(=S)N
• InChI: InChI=1S/C14H12FNOS/c15-12-3-1-2-4-13(12)17-9-10-5-7-11(8-6-10)14(16)18/h1-8H,9H2,(H2,16,18)
• InChIKey: DCZGPWCHQXCFHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-fluorophenoxymethyl)benzene-1-carbothioamide
• IUPAC Traditional name: 4-(2-fluorophenoxymethyl)benzenecarbothioamide
• Synonyms: 4-(2-fluorophenoxymethyl)benzene-1-carbothioamide

Database IDs

• MDL Number: MFCD09933880
• PubChem SID: 180667195
• PubChem CID: 24695311

CALCULATED PROPERTIES

• Acid pKa: 12.560837
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.4232595
• LogD (pH = 7.4): 3.4232621
• Log P: 3.4232595
• Molar Refractivity: 74.4195 cm^3
• Polarizability: 28.286354 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.275

Product Information

• Purity: 95%