2-[(2-hydroxyethyl)sulfanyl]acetamide

• ChemBase ID: 57269
• Molecular Formular: C4H9NO2S
• Molecular Mass: 135.18476
• Monoisotopic Mass: 135.03539953
• SMILES: C(=O)(N)CSCCO
• Canonical SMILES: OCCSCC(=O)N
• InChI: InChI=1S/C4H9NO2S/c5-4(7)3-8-2-1-6/h6H,1-3H2,(H2,5,7)
• InChIKey: OXASESSZXSXIFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-hydroxyethyl)sulfanyl]acetamide
• IUPAC Traditional name: 2-[(2-hydroxyethyl)sulfanyl]acetamide
• Synonyms: 2-[(2-Hydroxyethyl)thio]acetamide

Database IDs

• CAS Number: 20101-84-2
• MDL Number: MFCD04344219
• PubChem SID: 162062032
• PubChem CID: 4458751

CALCULATED PROPERTIES

• Acid pKa: 15.436114
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.3665011
• LogD (pH = 7.4): -1.3665011
• Log P: -1.3665011
• Molar Refractivity: 33.4416 cm^3
• Polarizability: 13.049509 Å^3
• Polar Surface Area: 63.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false