4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride

• ChemBase ID: 56769
• Molecular Formular: C9H9ClOS
• Molecular Mass: 200.68516
• Monoisotopic Mass: 200.00626359
• SMILES: c1(c2c(sc1)CCCC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1csc2c1CCCC2
• InChI: InChI=1S/C9H9ClOS/c10-9(11)7-5-12-8-4-2-1-3-6(7)8/h5H,1-4H2
• InChIKey: AUTYFGHABWCHOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl chloride
• Synonyms: 4,5,6,7-Tetrahydro-1-benzothiophene-3-carbonyl chloride

Database IDs

• MDL Number: MFCD12197869
• PubChem SID: 162061532
• PubChem CID: 13308347

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.529294
• LogD (pH = 7.4): 3.529294
• Log P: 3.529294
• Molar Refractivity: 51.6988 cm^3
• Polarizability: 19.267902 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