2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile

• ChemBase ID: 236022
• Molecular Formular: C10H12N2S
• Molecular Mass: 192.28068
• Monoisotopic Mass: 192.07211939
• SMILES: n1c2c(sc1CC#N)CC(CC2)C
• Canonical SMILES: N#CCc1nc2c(s1)CC(CC2)C
• InChI: InChI=1S/C10H12N2S/c1-7-2-3-8-9(6-7)13-10(12-8)4-5-11/h7H,2-4,6H2,1H3
• InChIKey: QKBRRZWOBDCNPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile
• IUPAC Traditional name: 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile
• Synonyms: 2-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)acetonitrile

Database IDs

• MDL Number: MFCD09934655
• PubChem SID: 164291932
• PubChem CID: 24696039

CALCULATED PROPERTIES

• Acid pKa: 11.294366
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.450827
• LogD (pH = 7.4): 2.4508529
• Log P: 2.4509094
• Molar Refractivity: 52.5756 cm^3
• Polarizability: 19.953505 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.999

Product Information

• Purity: 95%