4,5,6,7-tetrahydro-1-benzothiophene-3-carbaldehyde

• ChemBase ID: 306466
• Molecular Formular: C9H10OS
• Molecular Mass: 166.2401
• Monoisotopic Mass: 166.04523594
• SMILES: c1(c2c(sc1)CCCC2)C=O
• Canonical SMILES: O=Cc1csc2c1CCCC2
• InChI: InChI=1S/C9H10OS/c10-5-7-6-11-9-4-2-1-3-8(7)9/h5-6H,1-4H2
• InChIKey: RZLUUVQVCSPXKF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 851634-60-1
• MDL Number: MFCD12827456

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.0508838
• LogD (pH = 7.4): 3.0508838
• Log P: 3.0508838
• Molar Refractivity: 47.1681 cm^3
• Polarizability: 17.363953 Å^3
• Polar Surface Area: 17.07 Å^2