3-ethoxybenzene-1-carbothioamide

• ChemBase ID: 234437
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: C(=S)(c1cc(OCC)ccc1)N
• Canonical SMILES: CCOc1cccc(c1)C(=S)N
• InChI: InChI=1S/C9H11NOS/c1-2-11-8-5-3-4-7(6-8)9(10)12/h3-6H,2H2,1H3,(H2,10,12)
• InChIKey: LXXDVDKIORLFFH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethoxybenzene-1-carbothioamide
• IUPAC Traditional name: 3-ethoxybenzenecarbothioamide
• Synonyms: 3-ethoxybenzenecarbothioamide

Database IDs

• CAS Number: 747411-11-6
• MDL Number: MFCD05270860
• PubChem SID: 164290347
• PubChem CID: 2103975

CALCULATED PROPERTIES

• Acid pKa: 12.236606
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.9128925
• LogD (pH = 7.4): 1.9128981
• Log P: 1.9128923
• Molar Refractivity: 54.3391 cm^3
• Polarizability: 20.902124 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 118 - 120°C
• Hydrophobicity(logP): 2.15

Product Information

• Purity: 95%