6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride

• ChemBase ID: 56776
• Molecular Formular: C14H19ClOS
• Molecular Mass: 270.81806
• Monoisotopic Mass: 270.08451391
• SMILES: c1(c2c(sc1)CC(C(CC)(C)C)CC2)C(=O)Cl
• Canonical SMILES: CCC(C1CCc2c(C1)scc2C(=O)Cl)(C)C
• InChI: InChI=1S/C14H19ClOS/c1-4-14(2,3)9-5-6-10-11(13(15)16)8-17-12(10)7-9/h8-9H,4-7H2,1-3H3
• InChIKey: AUCOGUFDHGLBFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
• IUPAC Traditional name: 6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
• Synonyms: 6-(1,1-Dimethylpropyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12197876
• PubChem SID: 162061539
• PubChem CID: 46779626

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.2925167
• LogD (pH = 7.4): 5.2925167
• Log P: 5.2925167
• Molar Refractivity: 74.4731 cm^3
• Polarizability: 28.430674 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