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

• ChemBase ID: 253231
• Molecular Formular: C8H11NO2S2
• Molecular Mass: 217.30844
• Monoisotopic Mass: 217.0231206
• SMILES: n1c(csc1C)CSCCC(=O)O
• Canonical SMILES: Cc1nc(cs1)CSCCC(=O)O
• InChI: InChI=1S/C8H11NO2S2/c1-6-9-7(5-13-6)4-12-3-2-8(10)11/h5H,2-4H2,1H3,(H,10,11)
• InChIKey: YGIHQGBOMZTPQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09040395
• PubChem SID: 164309141
• PubChem CID: 13052088

CALCULATED PROPERTIES

• Acid pKa: 4.4934387
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.030998465
• LogD (pH = 7.4): -1.7791791
• Log P: 0.87109005
• Molar Refractivity: 53.612 cm^3
• Polarizability: 20.877102 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.205

Product Information

• Purity: 95%