6-tert-butyl-1-benzothiophene-3-carbonyl chloride

• ChemBase ID: 56775
• Molecular Formular: C13H13ClOS
• Molecular Mass: 252.75972
• Monoisotopic Mass: 252.03756372
• SMILES: c1(csc2c1ccc(c2)C(C)(C)C)C(=O)Cl
• Canonical SMILES: ClC(=O)c1csc2c1ccc(c2)C(C)(C)C
• InChI: InChI=1S/C13H13ClOS/c1-13(2,3)8-4-5-9-10(12(14)15)7-16-11(9)6-8/h4-7H,1-3H3
• InChIKey: CWUZGYPRFHTQQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-tert-butyl-1-benzothiophene-3-carbonyl chloride
• IUPAC Traditional name: 6-tert-butyl-1-benzothiophene-3-carbonyl chloride
• Synonyms: 6-tert-Butyl-1-benzothiophene-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12197875
• PubChem SID: 162061538
• PubChem CID: 46779625

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.5852394
• LogD (pH = 7.4): 4.5852394
• Log P: 4.5852394
• Molar Refractivity: 69.1787 cm^3
• Polarizability: 27.535229 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false