2-(morpholin-4-yl)-2-(thiophen-2-yl)acetonitrile

• ChemBase ID: 118327
• Molecular Formular: C10H12N2OS
• Molecular Mass: 208.28008
• Monoisotopic Mass: 208.06703401
• SMILES: C(c1sccc1)(N1CCOCC1)C#N
• Canonical SMILES: N#CC(c1cccs1)N1CCOCC1
• InChI: InChI=1S/C10H12N2OS/c11-8-9(10-2-1-7-14-10)12-3-5-13-6-4-12/h1-2,7,9H,3-6H2
• InChIKey: VCKYGIVKIJXEGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(morpholin-4-yl)-2-(thiophen-2-yl)acetonitrile
• IUPAC Traditional name: 2-(morpholin-4-yl)-2-(thiophen-2-yl)acetonitrile
• Synonyms: morpholin-4-yl(2-thienyl)acetonitrile

Database IDs

• MDL Number: MFCD00112830
• PubChem SID: 162090058
• PubChem CID: 2797894

CALCULATED PROPERTIES

• Acid pKa: 12.922821
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3543127
• LogD (pH = 7.4): 1.3568778
• Log P: 1.356912
• Molar Refractivity: 55.3743 cm^3
• Polarizability: 21.376217 Å^3
• Polar Surface Area: 36.26 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.31

Product Information

• Purity: 95+%