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

• ChemBase ID: 31304
• Molecular Formular: C9H9ClOS
• Molecular Mass: 200.68516
• Monoisotopic Mass: 200.00626359
• SMILES: c1(sc2c(c1)CCCC2)C(=O)Cl
• Canonical SMILES: ClC(=O)c1cc2c(s1)CCCC2
• InChI: InChI=1S/C9H9ClOS/c10-9(11)8-5-6-3-1-2-4-7(6)12-8/h5H,1-4H2
• InChIKey: NDXZYCKYJSHECJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
• IUPAC Traditional name: 4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl chloride
• Synonyms: 4,5,6,7-Tetrahydro-benzo[b]thiophene-2-carbonyl chloride

Database IDs

• CAS Number: 65361-26-4
• MDL Number: MFCD04968788
• PubChem SID: 160994611
• PubChem CID: 6485362

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6617334
• LogD (pH = 7.4): 3.6617334
• Log P: 3.6617334
• Molar Refractivity: 51.4829 cm^3
• Polarizability: 19.272984 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