2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetic acid

• ChemBase ID: 36705
• Molecular Formular: C5H6N4O2S
• Molecular Mass: 186.19174
• Monoisotopic Mass: 186.02114645
• SMILES: n1cnc(nc1N)SCC(=O)O
• Canonical SMILES: OC(=O)CSc1ncnc(n1)N
• InChI: InChI=1S/C5H6N4O2S/c6-4-7-2-8-5(9-4)12-1-3(10)11/h2H,1H2,(H,10,11)(H2,6,7,8,9)
• InChIKey: FUMGCWBUHRJMSP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetic acid
• IUPAC Traditional name: [(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetic acid
• Synonyms: [(4-Amino-1,3,5-triazin-2-yl)thio]acetic acid

Database IDs

• MDL Number: MFCD12027977
• PubChem SID: 161000012
• PubChem CID: 25220384

CALCULATED PROPERTIES

• Acid pKa: 2.1931648
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -2.4937923
• LogD (pH = 7.4): -3.3173666
• Log P: -0.6987643
• Molar Refractivity: 46.1051 cm^3
• Polarizability: 16.241453 Å^3
• Polar Surface Area: 101.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false