8-thiatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carbaldehyde

• ChemBase ID: 59438
• Molecular Formular: C13H8OS
• Molecular Mass: 212.26702
• Monoisotopic Mass: 212.02958588
• SMILES: s1c2c(c3c1cccc3)cccc2C=O
• Canonical SMILES: O=Cc1cccc2c1sc1c2cccc1
• InChI: InChI=1S/C13H8OS/c14-8-9-4-3-6-11-10-5-1-2-7-12(10)15-13(9)11/h1-8H
• InChIKey: XESZAOMRYLSHOM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carbaldehyde; 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-carbaldehyde
• IUPAC Traditional name: 8-thiatricyclo[7.4.0.0^2,^7]trideca-1(9),2(7),3,5,10,12-hexaene-6-carbaldehyde; 8-thiatricyclo[7.4.0.0^{2,7}]trideca-1(13),2,4,6,9,11-hexaene-6-carbaldehyde
• Synonyms: Dibenzo[b,d]thiophene-4-carbaldehyde; Dibenzo[b,d]thiophene-4-carbaldehyde

Database IDs

• CAS Number: 23985-81-1
• MDL Number: MFCD00961967
• PubChem SID: 162064201
• PubChem CID: 641359

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.6573558
• LogD (pH = 7.4): 3.6573558
• Log P: 3.6573558
• Molar Refractivity: 62.2164 cm^3
• Polarizability: 26.016365 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

Product Information

• Empirical Formula (Hill Notation): C13H8OS

DETAILS

Sigma Aldrich - CBR00511

Other Notes
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Legal Information
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