6-(2-methylbutan-2-yl)-1-benzothiophene-3-carbonyl chloride

• ChemBase ID: 56777
• Molecular Formular: C14H15ClOS
• Molecular Mass: 266.7863
• Monoisotopic Mass: 266.05321378
• SMILES: c1(csc2c1ccc(c2)C(CC)(C)C)C(=O)Cl
• Canonical SMILES: CCC(c1ccc2c(c1)scc2C(=O)Cl)(C)C
• InChI: InChI=1S/C14H15ClOS/c1-4-14(2,3)9-5-6-10-11(13(15)16)8-17-12(10)7-9/h5-8H,4H2,1-3H3
• InChIKey: UHIIXZYVBNUBDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylbutan-2-yl)-1-benzothiophene-3-carbonyl chloride
• IUPAC Traditional name: 6-(2-methylbutan-2-yl)-1-benzothiophene-3-carbonyl chloride
• Synonyms: 6-(1,1-Dimethylpropyl)-1-benzothiophene-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12197877
• PubChem SID: 162061540
• PubChem CID: 46779627

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.029808
• LogD (pH = 7.4): 5.029808
• Log P: 5.029808
• Molar Refractivity: 73.7797 cm^3
• Polarizability: 29.377962 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false