4-(hydroxymethyl)-2,5-bis(methylsulfanyl)thiophene-3-carbaldehyde

• ChemBase ID: 192214
• Molecular Formular: C8H10O2S3
• Molecular Mass: 234.3588
• Monoisotopic Mass: 233.98429256
• SMILES: c1(c(c(sc1SC)SC)CO)C=O
• Canonical SMILES: CSc1sc(c(c1C=O)CO)SC
• InChI: InChI=1S/C8H10O2S3/c1-11-7-5(3-9)6(4-10)8(12-2)13-7/h3,10H,4H2,1-2H3
• InChIKey: QNJZISJLWABAIC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(hydroxymethyl)-2,5-bis(methylsulfanyl)thiophene-3-carbaldehyde
• IUPAC Traditional name: 4-(hydroxymethyl)-2,5-bis(methylsulfanyl)thiophene-3-carbaldehyde

Database IDs

• PubChem SID: 164248124
• PubChem CID: 778798

CALCULATED PROPERTIES

• Acid pKa: 14.206033
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2872665
• LogD (pH = 7.4): 2.2872665
• Log P: 2.2872665
• Molar Refractivity: 60.4013 cm^3
• Polarizability: 23.189417 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds