4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carbonyl chloride

• ChemBase ID: 56810
• Molecular Formular: C11H13ClOS
• Molecular Mass: 228.73832
• Monoisotopic Mass: 228.03756372
• SMILES: c1(sc2c(c1)CCCCCC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1sc2c(c1)CCCCCC2
• InChI: InChI=1S/C11H13ClOS/c12-11(13)10-7-8-5-3-1-2-4-6-9(8)14-10/h7H,1-6H2
• InChIKey: ROHVXDURUHBXHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carbonyl chloride
• IUPAC Traditional name: 4H,5H,6H,7H,8H,9H-cycloocta[b]thiophene-2-carbonyl chloride
• Synonyms: 4,5,6,7,8,9-Hexahydrocycloocta[b]thiophene-2-carbonyl chloride

Database IDs

• MDL Number: MFCD12197887
• PubChem SID: 162061573
• PubChem CID: 46779639

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.550871
• LogD (pH = 7.4): 4.550871
• Log P: 4.550871
• Molar Refractivity: 60.6849 cm^3
• Polarizability: 22.932379 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false