2-methoxyethanethioamide

• ChemBase ID: 264154
• Molecular Formular: C3H7NOS
• Molecular Mass: 105.15878
• Monoisotopic Mass: 105.02483485
• SMILES: C(=S)(N)COC
• Canonical SMILES: COCC(=S)N
• InChI: InChI=1S/C3H7NOS/c1-5-2-3(4)6/h2H2,1H3,(H2,4,6)
• InChIKey: DGESBPSZKAQEOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyethanethioamide
• IUPAC Traditional name: 2-methoxyethanethioamide
• Synonyms: 2-methoxyethanethioamide

Database IDs

• MDL Number: MFCD02101217
• PubChem SID: 164320064
• PubChem CID: 20323369

CALCULATED PROPERTIES

• Acid pKa: 11.196479
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): -0.31525195
• LogD (pH = 7.4): -0.3151906
• Log P: -0.3145403
• Molar Refractivity: 28.9102 cm^3
• Polarizability: 11.518349 Å^3
• Polar Surface Area: 35.25 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.581

Product Information

• Purity: 95%