2-hydroxyethanethioamide

• ChemBase ID: 286232
• Molecular Formular: C2H5NOS
• Molecular Mass: 91.1322
• Monoisotopic Mass: 91.00918479
• SMILES: C(=S)(N)CO
• Canonical SMILES: NC(=S)CO
• InChI: InChI=1S/C2H5NOS/c3-2(5)1-4/h4H,1H2,(H2,3,5)
• InChIKey: QTNWIBQLURUPJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11106303
• PubChem SID: 180671763
• PubChem CID: 13924200

CALCULATED PROPERTIES

• Polarizability: 9.606353 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 11.262391
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.95827675
• LogD (pH = 7.4): -0.95822406
• Log P: -0.9576668
• Molar Refractivity: 24.159 cm^3

PROPERTIES

Physical Property

• Melting Point: 54 - 56°C
• Hydrophobicity(logP): -1.078

Product Information

• Purity: 95%