4-(1,3-thiazol-2-ylsulfanyl)pyridine-2-carbonitrile

• ChemBase ID: 245914
• Molecular Formular: C9H5N3S2
• Molecular Mass: 219.2861
• Monoisotopic Mass: 218.99248918
• SMILES: c1(nccs1)Sc1cc(C#N)ncc1
• Canonical SMILES: N#Cc1nccc(c1)Sc1nccs1
• InChI: InChI=1S/C9H5N3S2/c10-6-7-5-8(1-2-11-7)14-9-12-3-4-13-9/h1-5H
• InChIKey: OJMSLCGIJRDJPJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-thiazol-2-ylsulfanyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 4-(1,3-thiazol-2-ylsulfanyl)pyridine-2-carbonitrile
• Synonyms: 4-(1,3-thiazol-2-ylsulfanyl)pyridine-2-carbonitrile

Database IDs

• MDL Number: MFCD17252782
• PubChem SID: 164301824
• PubChem CID: 62938165

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5292768
• LogD (pH = 7.4): 2.5293117
• Log P: 2.5293121
• Molar Refractivity: 56.6165 cm^3
• Polarizability: 21.717009 Å^3
• Polar Surface Area: 49.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.804

Product Information

• Purity: 95%