N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide

• ChemBase ID: 26881
• Molecular Formular: C15H19ClN2OS
• Molecular Mass: 310.84216
• Monoisotopic Mass: 310.09066192
• SMILES: c1(c(c2c(s1)CC(C(C)(C)C)CC2)C#N)NC(=O)CCl
• Canonical SMILES: ClCC(=O)Nc1sc2c(c1C#N)CCC(C2)C(C)(C)C
• InChI: InChI=1S/C15H19ClN2OS/c1-15(2,3)9-4-5-10-11(8-17)14(18-13(19)7-16)20-12(10)6-9/h9H,4-7H2,1-3H3,(H,18,19)
• InChIKey: CHKOUUBJXUCKJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide
• IUPAC Traditional name: N-(6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-2-chloroacetamide
• Synonyms: N-(6-tert-Butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothien-2-yl)-2-chloroacetamide

Database IDs

• MDL Number: MFCD01352761
• PubChem SID: 160990188
• PubChem CID: 5010279

CALCULATED PROPERTIES

• Acid pKa: 10.226505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.454174
• LogD (pH = 7.4): 4.453567
• Log P: 4.4541817
• Molar Refractivity: 83.2551 cm^3
• Polarizability: 31.407871 Å^3
• Polar Surface Area: 52.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.263

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%