2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(thiophen-2-yl)ethan-1-one

• ChemBase ID: 254943
• Molecular Formular: C10H9NOS3
• Molecular Mass: 255.37956
• Monoisotopic Mass: 254.98462691
• SMILES: c1(ncc(s1)C)SCC(=O)c1sccc1
• Canonical SMILES: Cc1cnc(s1)SCC(=O)c1cccs1
• InChI: InChI=1S/C10H9NOS3/c1-7-5-11-10(15-7)14-6-8(12)9-3-2-4-13-9/h2-5H,6H2,1H3
• InChIKey: VDWGCRBGGHJQLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(thiophen-2-yl)ethan-1-one
• IUPAC Traditional name: 2-[(5-methyl-1,3-thiazol-2-yl)sulfanyl]-1-(thiophen-2-yl)ethanone
• Synonyms: 2-[(5-methyl-1,3-thiazol-2-yl)thio]-1-thien-2-ylethanone

Database IDs

• MDL Number: MFCD09971368
• PubChem SID: 164310853
• PubChem CID: 28819027

CALCULATED PROPERTIES

• Acid pKa: 13.4535475
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.4239333
• LogD (pH = 7.4): 3.4241335
• Log P: 3.4241364
• Molar Refractivity: 65.4941 cm^3
• Polarizability: 24.983065 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.872

Product Information

• Purity: 95%