3-hydroxy-2-(thiophen-2-ylmethyl)propanenitrile

• ChemBase ID: 245403
• Molecular Formular: C8H9NOS
• Molecular Mass: 167.22816
• Monoisotopic Mass: 167.04048491
• SMILES: N#CC(Cc1sccc1)CO
• Canonical SMILES: OCC(Cc1cccs1)C#N
• InChI: InChI=1S/C8H9NOS/c9-5-7(6-10)4-8-2-1-3-11-8/h1-3,7,10H,4,6H2
• InChIKey: VLGGRPUWGPUWSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hydroxy-2-(thiophen-2-ylmethyl)propanenitrile
• IUPAC Traditional name: 3-hydroxy-2-(thiophen-2-ylmethyl)propanenitrile
• Synonyms: 3-hydroxy-2-(thiophen-2-ylmethyl)propanenitrile

Database IDs

• MDL Number: MFCD18294363
• PubChem SID: 164301313
• PubChem CID: 55163473

CALCULATED PROPERTIES

• Acid pKa: 14.73182
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2886081
• LogD (pH = 7.4): 1.2886081
• Log P: 1.2886081
• Molar Refractivity: 44.339 cm^3
• Polarizability: 16.827997 Å^3
• Polar Surface Area: 44.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.428

Product Information

• Purity: 95%