(2E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile

• ChemBase ID: 233651
• Molecular Formular: C12H9ClN2S
• Molecular Mass: 248.73126
• Monoisotopic Mass: 248.01749698
• SMILES: c1(/C(=C(/CCl)\C)/C#N)nc2c(s1)cccc2
• Canonical SMILES: N#C/C(=C(\CCl)/C)/c1nc2c(s1)cccc2
• InChI: InChI=1S/C12H9ClN2S/c1-8(6-13)9(7-14)12-15-10-4-2-3-5-11(10)16-12/h2-5H,6H2,1H3/b9-8+
• InChIKey: RMMQZJVCETZXHO-CMDGGOBGSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile
• IUPAC Traditional name: (2E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile
• Synonyms: (2E)-2-(1,3-benzothiazol-2-yl)-4-chloro-3-methylbut-2-enenitrile

Database IDs

• MDL Number: MFCD04615252
• PubChem SID: 164289561
• PubChem CID: 2470491

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.6472337
• LogD (pH = 7.4): 3.6472383
• Log P: 3.6472385
• Molar Refractivity: 66.0519 cm^3
• Polarizability: 26.31991 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.468

Product Information

• Purity: 95%