2-(thiomorpholin-4-yl)pyridine-4-carbonitrile

• ChemBase ID: 101323
• Molecular Formular: C10H11N3S
• Molecular Mass: 205.27944
• Monoisotopic Mass: 205.06736837
• SMILES: c1(N2CCSCC2)nccc(C#N)c1
• Canonical SMILES: N#Cc1ccnc(c1)N1CCSCC1
• InChI: InChI=1S/C10H11N3S/c11-8-9-1-2-12-10(7-9)13-3-5-14-6-4-13/h1-2,7H,3-6H2
• InChIKey: MZIANIKUVGCEPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(thiomorpholin-4-yl)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(thiomorpholin-4-yl)pyridine-4-carbonitrile
• Synonyms: 2-thiomorpholinoisonicotinonitrile

Database IDs

• CAS Number: 884507-30-6
• MDL Number: MFCD09025862
• PubChem SID: 162089148
• PubChem CID: 18525850

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6751434
• LogD (pH = 7.4): 1.6753274
• Log P: 1.6753297
• Molar Refractivity: 59.7249 cm^3
• Polarizability: 22.098267 Å^3
• Polar Surface Area: 39.92 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%