2-(thiophen-2-yl)propanenitrile

• ChemBase ID: 277326
• Molecular Formular: C7H7NS
• Molecular Mass: 137.20218
• Monoisotopic Mass: 137.02992023
• SMILES: c1(sccc1)C(C#N)C
• Canonical SMILES: N#CC(c1cccs1)C
• InChI: InChI=1S/C7H7NS/c1-6(5-8)7-3-2-4-9-7/h2-4,6H,1H3
• InChIKey: QTOABKRIUPTTPQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiophen-2-yl)propanenitrile
• IUPAC Traditional name: 2-(thiophen-2-yl)propanenitrile
• Synonyms: 2-(thiophen-2-yl)propanenitrile

Database IDs

• MDL Number: MFCD11592186
• PubChem SID: 164333236
• PubChem CID: 10942499

CALCULATED PROPERTIES

• Acid pKa: 12.696355
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.1248107
• LogD (pH = 7.4): 2.1248083
• Log P: 2.1248107
• Molar Refractivity: 37.8093 cm^3
• Polarizability: 14.344726 Å^3
• Polar Surface Area: 23.79 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.519

Product Information

• Purity: 95%