2-{2-[(2-methylpropyl)sulfanyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid

• ChemBase ID: 36724
• Molecular Formular: C9H13NO3S2
• Molecular Mass: 247.33442
• Monoisotopic Mass: 247.03368528
• SMILES: S1C(C(=O)N=C1SCC(C)C)CC(=O)O
• Canonical SMILES: CC(CSC1=NC(=O)C(S1)CC(=O)O)C
• InChI: InChI=1S/C9H13NO3S2/c1-5(2)4-14-9-10-8(13)6(15-9)3-7(11)12/h5-6H,3-4H2,1-2H3,(H,11,12)
• InChIKey: VNGXVBLOSQRYJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(2-methylpropyl)sulfanyl]-4-oxo-4,5-dihydro-1,3-thiazol-5-yl}acetic acid
• IUPAC Traditional name: {2-[(2-methylpropyl)sulfanyl]-4-oxo-5H-1,3-thiazol-5-yl}acetic acid
• Synonyms: [2-(Isobutylthio)-4-oxo-4,5-dihydro-1,3-thiazol-5-yl]acetic acid

Database IDs

• MDL Number: MFCD12027988
• PubChem SID: 161000031
• PubChem CID: 25220394

CALCULATED PROPERTIES

• Acid pKa: 4.058239
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6040838
• LogD (pH = 7.4): -1.066986
• Log P: 2.0577376
• Molar Refractivity: 60.962 cm^3
• Polarizability: 24.14739 Å^3
• Polar Surface Area: 66.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false