3-[(2-hydroxyethyl)sulfanyl]propanenitrile

• ChemBase ID: 52231
• Molecular Formular: C5H9NOS
• Molecular Mass: 131.19606
• Monoisotopic Mass: 131.04048491
• SMILES: C(#N)CCSCCO
• Canonical SMILES: OCCSCCC#N
• InChI: InChI=1S/C5H9NOS/c6-2-1-4-8-5-3-7/h7H,1,3-5H2
• InChIKey: LNJCGNRKWOHFFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-hydroxyethyl)sulfanyl]propanenitrile
• IUPAC Traditional name: 3-[(2-hydroxyethyl)sulfanyl]propanenitrile
• Synonyms: 3-(2-Hydroxyethylthio)propionitrile

Database IDs

• CAS Number: 15771-37-6
• MDL Number: MFCD00020617
• PubChem SID: 162056994
• PubChem CID: 5152227

CALCULATED PROPERTIES

• Acid pKa: 15.546165
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.05704099
• LogD (pH = 7.4): -0.05704099
• Log P: -0.05704099
• Molar Refractivity: 35.1997 cm^3
• Polarizability: 13.479422 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false