methyl 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetate

• ChemBase ID: 36710
• Molecular Formular: C6H8N4O2S
• Molecular Mass: 200.21832
• Monoisotopic Mass: 200.03679652
• SMILES: n1cnc(nc1N)SCC(=O)OC
• Canonical SMILES: COC(=O)CSc1ncnc(n1)N
• InChI: InChI=1S/C6H8N4O2S/c1-12-4(11)2-13-6-9-3-8-5(7)10-6/h3H,2H2,1H3,(H2,7,8,9,10)
• InChIKey: NYVAIFOIPIWXEA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(4-amino-1,3,5-triazin-2-yl)sulfanyl]acetate
• Synonyms: Methyl [(4-amino-1,3,5-triazin-2-yl)thio]acetate

Database IDs

• MDL Number: MFCD12027979
• PubChem SID: 161000017
• PubChem CID: 25220386

CALCULATED PROPERTIES

• Acid pKa: 15.412878
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.3240277
• LogD (pH = 7.4): 0.3251247
• Log P: 0.32513872
• Molar Refractivity: 50.8742 cm^3
• Polarizability: 18.287222 Å^3
• Polar Surface Area: 90.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false