2-(thiomorpholin-4-yl)acetonitrile

• ChemBase ID: 81141
• Molecular Formular: C6H10N2S
• Molecular Mass: 142.222
• Monoisotopic Mass: 142.05646933
• SMILES: N#CCN1CCSCC1
• Canonical SMILES: N#CCN1CCSCC1
• InChI: InChI=1S/C6H10N2S/c7-1-2-8-3-5-9-6-4-8/h2-6H2
• InChIKey: GRFZMNDHVADAFL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)acetonitrile
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)acetonitrile
• Synonyms: 2-(1,4-thiazinan-4-yl)acetonitrile; 2-(thiomorpholin-4-yl)acetonitrile

Database IDs

• CAS Number: 53515-34-7
• MDL Number: MFCD02089575
• PubChem SID: 162068260
• PubChem CID: 2776978

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.025133066
• LogD (pH = 7.4): 0.086420335
• Log P: 0.08726041
• Molar Refractivity: 40.4121 cm^3
• Polarizability: 15.482966 Å^3
• Polar Surface Area: 27.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 51 - 53°C
• Hydrophobicity(logP): 0.395

Product Information

• Purity: 95%; 97%