1-{3-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-4-hydroxyphenyl}ethan-1-one

• ChemBase ID: 232719
• Molecular Formular: C12H13NO2S2
• Molecular Mass: 267.36712
• Monoisotopic Mass: 267.03877066
• SMILES: C1(=NCCS1)SCc1cc(C(=O)C)ccc1O
• Canonical SMILES: Oc1ccc(cc1CSC1=NCCS1)C(=O)C
• InChI: InChI=1S/C12H13NO2S2/c1-8(14)9-2-3-11(15)10(6-9)7-17-12-13-4-5-16-12/h2-3,6,15H,4-5,7H2,1H3
• InChIKey: ROZDXHDMPJOOKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-{3-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-4-hydroxyphenyl}ethan-1-one
• IUPAC Traditional name: 1-{3-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]-4-hydroxyphenyl}ethanone
• Synonyms: 1-{3-[(4,5-dihydro-1,3-thiazol-2-ylthio)methyl]-4-hydroxyphenyl}ethanone

Database IDs

• MDL Number: MFCD04624250
• PubChem SID: 164288629
• PubChem CID: 2400460

CALCULATED PROPERTIES

• Acid pKa: 7.5297484
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7207994
• LogD (pH = 7.4): 2.4921343
• Log P: 2.731003
• Molar Refractivity: 73.8613 cm^3
• Polarizability: 28.211916 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.619

Product Information

• Purity: 95%