5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride

• ChemBase ID: 56809
• Molecular Formular: C13H17ClOS
• Molecular Mass: 256.79148
• Monoisotopic Mass: 256.06886384
• SMILES: c1(sc2c(c1)CC(C(C)(C)C)CC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1)CC(CC2)C(C)(C)C
• InChI: InChI=1S/C13H17ClOS/c1-13(2,3)9-4-5-10-8(6-9)7-11(16-10)12(14)15/h7,9H,4-6H2,1-3H3
• InChIKey: UPPWCYWFQFYWEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 5-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 5-tert-Butyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD04968792
• PubChem SID: 162061572
• PubChem CID: 19619396

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.980387
• LogD (pH = 7.4): 4.980387
• Log P: 4.980387
• Molar Refractivity: 69.6562 cm^3
• Polarizability: 26.599976 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