3-oxo-3-(thiomorpholin-4-yl)propanenitrile

• ChemBase ID: 273722
• Molecular Formular: C7H10N2OS
• Molecular Mass: 170.2321
• Monoisotopic Mass: 170.05138395
• SMILES: C(=O)(N1CCSCC1)CC#N
• Canonical SMILES: N#CCC(=O)N1CCSCC1
• InChI: InChI=1S/C7H10N2OS/c8-2-1-7(10)9-3-5-11-6-4-9/h1,3-6H2
• InChIKey: ZRIDVVUGSOESLV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-oxo-3-(thiomorpholin-4-yl)propanenitrile
• IUPAC Traditional name: 3-oxo-3-(thiomorpholin-4-yl)propanenitrile
• Synonyms: 3-oxo-3-(thiomorpholin-4-yl)propanenitrile

Database IDs

• MDL Number: MFCD00276561
• PubChem SID: 164329632
• PubChem CID: 2799272

CALCULATED PROPERTIES

• Acid pKa: 8.436477
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.27210203
• LogD (pH = 7.4): -0.30976212
• Log P: -0.27160013
• Molar Refractivity: 44.9428 cm^3
• Polarizability: 17.039953 Å^3
• Polar Surface Area: 44.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 103 - 105°C
• Hydrophobicity(logP): -0.137

Product Information

• Purity: 95%