3-sulfanylbenzaldehyde

• ChemBase ID: 266813
• Molecular Formular: C7H6OS
• Molecular Mass: 138.18694
• Monoisotopic Mass: 138.01393581
• SMILES: O=Cc1cc(S)ccc1
• Canonical SMILES: O=Cc1cccc(c1)S
• InChI: InChI=1S/C7H6OS/c8-5-6-2-1-3-7(9)4-6/h1-5,9H
• InChIKey: KWXVVLHKADHVRM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-sulfanylbenzaldehyde
• IUPAC Traditional name: 3-sulfanylbenzaldehyde
• Synonyms: 3-sulfanylbenzaldehyde

Database IDs

• MDL Number: MFCD16547527
• PubChem SID: 164322723
• PubChem CID: 14946834

CALCULATED PROPERTIES

• Acid pKa: 5.922892
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.6459152
• LogD (pH = 7.4): 0.6148148
• Log P: 1.7789553
• Molar Refractivity: 40.6518 cm^3
• Polarizability: 15.262038 Å^3
• Polar Surface Area: 17.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%