2-(4-methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)acetic acid

• ChemBase ID: 294358
• Molecular Formular: C6H7NO2S2
• Molecular Mass: 189.25528
• Monoisotopic Mass: 188.99182047
• SMILES: O=C(O)Cc1c(C)[nH]c(=S)s1
• Canonical SMILES: Cc1c(CC(=O)O)sc(=S)[nH]1
• InChI: InChI=1S/C6H7NO2S2/c1-3-4(2-5(8)9)11-6(10)7-3/h2H2,1H3,(H,7,10)(H,8,9)
• InChIKey: KYBOCQHDFLVQIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methyl-2-sulfanylidene-2,3-dihydro-1,3-thiazol-5-yl)acetic acid
• IUPAC Traditional name: (4-methyl-2-sulfanylidene-3H-1,3-thiazol-5-yl)acetic acid
• Synonyms: 2-(4-Methyl-2-thioxo-2,3-dihydrothiazol-5-yl)acetic acid

Database IDs

• CAS Number: 34272-64-5
• MDL Number: MFCD01750430
• PubChem SID: 180679889
• PubChem CID: 3035180

CALCULATED PROPERTIES

• Acid pKa: 4.3837466
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.051696185
• LogD (pH = 7.4): -1.8067952
• Log P: 1.0949174
• Molar Refractivity: 50.5026 cm^3
• Polarizability: 19.010576 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%