4-hydroxybutanethioamide

• ChemBase ID: 284050
• Molecular Formular: C4H9NOS
• Molecular Mass: 119.18536
• Monoisotopic Mass: 119.04048491
• SMILES: C(=S)(N)CCCO
• Canonical SMILES: OCCCC(=S)N
• InChI: InChI=1S/C4H9NOS/c5-4(7)2-1-3-6/h6H,1-3H2,(H2,5,7)
• InChIKey: QWNXPRSJULWBKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxybutanethioamide
• IUPAC Traditional name: 4-hydroxybutanethioamide
• Synonyms: 4-hydroxybutanethioamide

Database IDs

• MDL Number: MFCD11106306
• PubChem SID: 180669581
• PubChem CID: 43165082

CALCULATED PROPERTIES

• Acid pKa: 12.99315
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): -0.43200967
• LogD (pH = 7.4): -0.43200868
• Log P: -0.43199286
• Molar Refractivity: 33.6134 cm^3
• Polarizability: 13.283551 Å^3
• Polar Surface Area: 46.25 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.629

Product Information

• Purity: 95%