2-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoic acid hydrobromide

• ChemBase ID: 233911
• Molecular Formular: C11H12BrNO2S2
• Molecular Mass: 334.25248
• Monoisotopic Mass: 332.94928263
• SMILES: C1(=NCCS1)SCc1c(C(=O)O)cccc1.Br
• Canonical SMILES: OC(=O)c1ccccc1CSC1=NCCS1.Br
• InChI: InChI=1S/C11H11NO2S2.BrH/c13-10(14)9-4-2-1-3-8(9)7-16-11-12-5-6-15-11;/h1-4H,5-7H2,(H,13,14);1H
• InChIKey: QJMCBRCDTIPSHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoic acid hydrobromide
• IUPAC Traditional name: 2-[(4,5-dihydro-1,3-thiazol-2-ylsulfanyl)methyl]benzoic acid hydrobromide
• Synonyms: 2-[(4,5-dihydro-1,3-thiazol-2-ylthio)methyl]benzoic acid hydrobromide

Database IDs

• MDL Number: MFCD07286626
• PubChem SID: 164289821
• PubChem CID: 16196838

CALCULATED PROPERTIES

• Acid pKa: 4.0515723
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4596946
• LogD (pH = 7.4): -0.11171701
• Log P: 2.5840828
• Molar Refractivity: 68.7338 cm^3
• Polarizability: 26.203184 Å^3
• Polar Surface Area: 49.66 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.799

Product Information

• Purity: 95%
• Salt Data: HBr