4-chloro-2-(phenylsulfanyl)-1,3-thiazole-5-carbaldehyde

• ChemBase ID: 255262
• Molecular Formular: C10H6ClNOS2
• Molecular Mass: 255.74374
• Monoisotopic Mass: 254.9579335
• SMILES: n1c(sc(c1Cl)C=O)Sc1ccccc1
• Canonical SMILES: O=Cc1sc(nc1Cl)Sc1ccccc1
• InChI: InChI=1S/C10H6ClNOS2/c11-9-8(6-13)15-10(12-9)14-7-4-2-1-3-5-7/h1-6H
• InChIKey: QKWGWIWWVPGQOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-2-(phenylsulfanyl)-1,3-thiazole-5-carbaldehyde
• IUPAC Traditional name: 4-chloro-2-(phenylsulfanyl)-1,3-thiazole-5-carbaldehyde
• Synonyms: 4-chloro-2-(phenylthio)-1,3-thiazole-5-carbaldehyde

Database IDs

• MDL Number: MFCD04125396
• PubChem SID: 164311172
• PubChem CID: 1477244

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1742015
• LogD (pH = 7.4): 4.1742015
• Log P: 4.1742015
• Molar Refractivity: 65.658 cm^3
• Polarizability: 24.668505 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.067

Product Information

• Purity: 95%