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

• ChemBase ID: 117520
• Molecular Formular: C6H8N2O2S2
• Molecular Mass: 204.26992
• Monoisotopic Mass: 204.00271951
• SMILES: n1c(scc1CSCC(=O)O)N
• Canonical SMILES: Nc1nc(cs1)CSCC(=O)O
• InChI: InChI=1S/C6H8N2O2S2/c7-6-8-4(2-12-6)1-11-3-5(9)10/h2H,1,3H2,(H2,7,8)(H,9,10)
• InChIKey: HJGCGBONOSWMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 874508-46-0
• MDL Number: MFCD11505447
• PubChem SID: 162102291
• PubChem CID: 38996181

CALCULATED PROPERTIES

• Acid pKa: 3.1691976
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.1356138
• LogD (pH = 7.4): -2.6229842
• Log P: -0.83781254
• Molar Refractivity: 48.744 cm^3
• Polarizability: 18.475523 Å^3
• Polar Surface Area: 76.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.359
• Hydrophobicity(logP): 0.12

Product Information

• Purity: 95%; 95+%