3-phenoxybenzene-1-carbothioamide

• ChemBase ID: 234205
• Molecular Formular: C13H11NOS
• Molecular Mass: 229.29754
• Monoisotopic Mass: 229.05613498
• SMILES: C(=S)(c1cc(Oc2ccccc2)ccc1)N
• Canonical SMILES: NC(=S)c1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C13H11NOS/c14-13(16)10-5-4-8-12(9-10)15-11-6-2-1-3-7-11/h1-9H,(H2,14,16)
• InChIKey: QJBRRYKDCBBKTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-phenoxybenzene-1-carbothioamide
• IUPAC Traditional name: 3-phenoxybenzenecarbothioamide
• Synonyms: 3-phenoxybenzenecarbothioamide

Database IDs

• MDL Number: MFCD04973320
• PubChem SID: 164290115
• PubChem CID: 2760352

CALCULATED PROPERTIES

• Acid pKa: 12.154605
• H Acceptors: 0
• H Donor: 1
• LogD (pH = 5.5): 3.214043
• LogD (pH = 7.4): 3.2140498
• Log P: 3.214043
• Molar Refractivity: 69.3681 cm^3
• Polarizability: 26.89927 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.603

Product Information

• Purity: 95%