4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl chloride

• ChemBase ID: 56308
• Molecular Formular: C10H11ClOS
• Molecular Mass: 214.71174
• Monoisotopic Mass: 214.02191365
• SMILES: c1(sc2c(c1)CCCCC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc2c(s1)CCCCC2
• InChI: InChI=1S/C10H11ClOS/c11-10(12)9-6-7-4-2-1-3-5-8(7)13-9/h6H,1-5H2
• InChIKey: YPRCPTYRZQKXEV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl chloride
• IUPAC Traditional name: 4H,5H,6H,7H,8H-cyclohepta[b]thiophene-2-carbonyl chloride
• Synonyms: 5,6,7,8-Tetrahydro-4H-cyclohepta[b]thiophene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD11169668
• PubChem SID: 162061071
• PubChem CID: 28776564

CALCULATED PROPERTIES

• Molar Refractivity: 56.0839 cm^3
• Polarizability: 21.101442 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.1063023
• LogD (pH = 7.4): 4.1063023
• Log P: 4.1063023

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false