2,3-dimethoxybenzene-1-carbothioamide

• ChemBase ID: 234557
• Molecular Formular: C9H11NO2S
• Molecular Mass: 197.25414
• Monoisotopic Mass: 197.0510496
• SMILES: c1(c(c(OC)ccc1)OC)C(=S)N
• Canonical SMILES: COc1cccc(c1OC)C(=S)N
• InChI: InChI=1S/C9H11NO2S/c1-11-7-5-3-4-6(9(10)13)8(7)12-2/h3-5H,1-2H3,(H2,10,13)
• InChIKey: QQBGVGAHINKAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dimethoxybenzene-1-carbothioamide
• IUPAC Traditional name: 2,3-dimethoxybenzenecarbothioamide
• Synonyms: 2,3-dimethoxybenzene-1-carbothioamide

Database IDs

• CAS Number: 145736-64-7
• MDL Number: MFCD04973327
• PubChem SID: 164290467
• PubChem CID: 2060899

CALCULATED PROPERTIES

• Acid pKa: 11.35384
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3984137
• LogD (pH = 7.4): 1.3984562
• Log P: 1.3984132
• Molar Refractivity: 56.0537 cm^3
• Polarizability: 21.56909 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.173

Product Information

• Purity: 95%