2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 117271
• Molecular Formular: C7H9NO2S2
• Molecular Mass: 203.28186
• Monoisotopic Mass: 203.00747053
• SMILES: n1c(csc1C)CSCC(=O)O
• Canonical SMILES: Cc1nc(cs1)CSCC(=O)O
• InChI: InChI=1S/C7H9NO2S2/c1-5-8-6(3-12-5)2-11-4-7(9)10/h3H,2,4H2,1H3,(H,9,10)
• InChIKey: JIKOHTMQEPJNFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(2-methyl-1,3-thiazol-4-yl)methyl]sulfanyl}acetic acid
• Synonyms: {[(2-methyl-1,3-thiazol-4-yl)methyl]thio}acetic acid

Database IDs

• CAS Number: 446829-98-7
• MDL Number: MFCD03011607
• PubChem SID: 162102251
• PubChem CID: 7131480

CALCULATED PROPERTIES

• Acid pKa: 4.2998686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7423342
• LogD (pH = 7.4): -2.423229
• Log P: 0.28880024
• Molar Refractivity: 49.011 cm^3
• Polarizability: 19.056791 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 155 - 157°C
• Partition Coefficient: 0.701
• Hydrophobicity(logP): 0.876

Product Information

• Purity: 95%; 95+%