4-[(methylsulfanyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 117264
• Molecular Formular: C5H8N2S2
• Molecular Mass: 160.26042
• Monoisotopic Mass: 160.01289027
• SMILES: n1c(scc1CSC)N
• Canonical SMILES: CSCc1csc(n1)N
• InChI: InChI=1S/C5H8N2S2/c1-8-2-4-3-9-5(6)7-4/h3H,2H2,1H3,(H2,6,7)
• InChIKey: ZFLUGANUQSAEDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(methylsulfanyl)methyl]-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[(methylsulfanyl)methyl]-1,3-thiazol-2-amine
• Synonyms: 4-Methylsulfanylmethyl-thiazol-2-yl amine

Database IDs

• MDL Number: MFCD09864140
• PubChem SID: 162102085
• PubChem CID: 319548

CALCULATED PROPERTIES

• Acid pKa: 16.693745
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1934173
• LogD (pH = 7.4): 1.2317941
• Log P: 1.2323074
• Molar Refractivity: 42.5118 cm^3
• Polarizability: 16.00034 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.854

Product Information

• Purity: 95+%