2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetonitrile

• ChemBase ID: 286031
• Molecular Formular: C8H8N2S
• Molecular Mass: 164.22752
• Monoisotopic Mass: 164.04081927
• SMILES: n1c(sc2c1CCC2)CC#N
• Canonical SMILES: N#CCc1sc2c(n1)CCC2
• InChI: InChI=1S/C8H8N2S/c9-5-4-8-10-6-2-1-3-7(6)11-8/h1-4H2
• InChIKey: PRTBXBDREJDDKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetonitrile
• IUPAC Traditional name: 2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetonitrile
• Synonyms: 2-{4H,5H,6H-cyclopenta[d][1,3]thiazol-2-yl}acetonitrile

Database IDs

• MDL Number: MFCD09927641
• PubChem SID: 180671562
• PubChem CID: 24689539

CALCULATED PROPERTIES

• Acid pKa: 11.297611
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7192365
• LogD (pH = 7.4): 1.7192656
• Log P: 1.7193216
• Molar Refractivity: 43.426 cm^3
• Polarizability: 16.287125 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.921

Product Information

• Purity: 95%