2-[2-(ethylsulfanyl)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

• ChemBase ID: 36722
• Molecular Formular: C7H9NO3S2
• Molecular Mass: 219.28126
• Monoisotopic Mass: 219.00238515
• SMILES: S1C(C(=O)N=C1SCC)CC(=O)O
• Canonical SMILES: CCSC1=NC(=O)C(S1)CC(=O)O
• InChI: InChI=1S/C7H9NO3S2/c1-2-12-7-8-6(11)4(13-7)3-5(9)10/h4H,2-3H2,1H3,(H,9,10)
• InChIKey: YTOGGNPWISOTTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(ethylsulfanyl)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]acetic acid
• IUPAC Traditional name: [2-(ethylsulfanyl)-4-oxo-5H-1,3-thiazol-5-yl]acetic acid
• Synonyms: [2-(Ethylthio)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl] acetic acid

Database IDs

• MDL Number: MFCD12027986
• PubChem SID: 161000029
• PubChem CID: 25220392

CALCULATED PROPERTIES

• Acid pKa: 3.8459003
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48763496
• LogD (pH = 7.4): -2.0704634
• Log P: 1.1702424
• Molar Refractivity: 51.9664 cm^3
• Polarizability: 20.49792 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false