2-(3,4-dimethoxyphenyl)ethanethioamide

• ChemBase ID: 255826
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: C(=S)(Cc1cc(c(cc1)OC)OC)N
• Canonical SMILES: COc1cc(ccc1OC)CC(=S)N
• InChI: InChI=1S/C10H13NO2S/c1-12-8-4-3-7(6-10(11)14)5-9(8)13-2/h3-5H,6H2,1-2H3,(H2,11,14)
• InChIKey: NUJVMJMQHGZBDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4-dimethoxyphenyl)ethanethioamide
• IUPAC Traditional name: 2-(3,4-dimethoxyphenyl)ethanethioamide
• Synonyms: 2-(3,4-dimethoxyphenyl)ethanethioamide

Database IDs

• MDL Number: MFCD04973333
• PubChem SID: 164311736
• PubChem CID: 2734829

CALCULATED PROPERTIES

• Acid pKa: 12.565902
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3785365
• LogD (pH = 7.4): 1.3785391
• Log P: 1.3785785
• Molar Refractivity: 60.1051 cm^3
• Polarizability: 23.613346 Å^3
• Polar Surface Area: 44.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.172

Product Information

• Purity: 95%