2-(benzyloxy)ethanethioamide

• ChemBase ID: 273245
• Molecular Formular: C9H11NOS
• Molecular Mass: 181.25474
• Monoisotopic Mass: 181.05613498
• SMILES: C(=S)(N)COCc1ccccc1
• Canonical SMILES: NC(=S)COCc1ccccc1
• InChI: InChI=1S/C9H11NOS/c10-9(12)7-11-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,10,12)
• InChIKey: LROCVRUZMNKOTO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(benzyloxy)ethanethioamide
• IUPAC Traditional name: 2-(benzyloxy)ethanethioamide
• Synonyms: 2-(benzyloxy)ethanethioamide

Database IDs

• MDL Number: MFCD09946826
• PubChem SID: 164329155
• PubChem CID: 24707301

CALCULATED PROPERTIES

• Acid pKa: 11.184522
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.4092015
• LogD (pH = 7.4): 1.4092646
• Log P: 1.4099329
• Molar Refractivity: 53.5228 cm^3
• Polarizability: 21.129414 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C
• Hydrophobicity(logP): 1.133

Product Information

• Purity: 95%