2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetic acid

• ChemBase ID: 311989
• Molecular Formular: C7H9NO2S2
• Molecular Mass: 203.28186
• Monoisotopic Mass: 203.00747053
• SMILES: n1c(scc1CC(=O)O)SCC
• Canonical SMILES: CCSc1scc(n1)CC(=O)O
• InChI: InChI=1S/C7H9NO2S2/c1-2-11-7-8-5(4-12-7)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: JDJBYSXEXOGUMQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
• IUPAC Traditional name: [2-(ethylsulfanyl)-1,3-thiazol-4-yl]acetic acid
• Synonyms: [2-(ethylthio)-1,3-thiazol-4-yl]acetic acid

Database IDs

• CAS Number: 446827-11-8
• MDL Number: MFCD03011380

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52751887
• LogD (pH = 7.4): -1.0370827
• Log P: 2.2211344
• Molar Refractivity: 49.232 cm^3
• Polarizability: 19.141924 Å^3
• Polar Surface Area: 50.19 Å^2