2-{4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-yl}acetonitrile

• ChemBase ID: 284320
• Molecular Formular: C8H8N2OS
• Molecular Mass: 180.22692
• Monoisotopic Mass: 180.03573389
• SMILES: n1c2c(sc1CC#N)COCC2
• Canonical SMILES: N#CCc1nc2c(s1)COCC2
• InChI: InChI=1S/C8H8N2OS/c9-3-1-8-10-6-2-4-11-5-7(6)12-8/h1-2,4-5H2
• InChIKey: VAJLRWYUKKSNHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-yl}acetonitrile
• IUPAC Traditional name: 2-{4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-yl}acetonitrile
• Synonyms: 2-{4H,6H,7H-pyrano[4,3-d][1,3]thiazol-2-yl}acetonitrile

Database IDs

• MDL Number: MFCD06657758
• PubChem SID: 180669851
• PubChem CID: 17749965

CALCULATED PROPERTIES

• Acid pKa: 11.069207
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.78320044
• LogD (pH = 7.4): 0.7831157
• Log P: 0.7832087
• Molar Refractivity: 45.1135 cm^3
• Polarizability: 17.101347 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.619

Product Information

• Purity: 95%