2-{[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]sulfanyl}acetic acid

• ChemBase ID: 10908
• Molecular Formular: C8H10N2O4S
• Molecular Mass: 230.241
• Monoisotopic Mass: 230.03612781
• SMILES: [nH]1c(=O)c(c([nH]c1=O)C)CSCC(=O)O
• Canonical SMILES: OC(=O)CSCc1c(C)[nH]c(=O)[nH]c1=O
• InChI: InChI=1S/C8H10N2O4S/c1-4-5(2-15-3-6(11)12)7(13)10-8(14)9-4/h2-3H2,1H3,(H,11,12)(H2,9,10,13,14)
• InChIKey: NYWVWMHGRHLLEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(6-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)methyl]sulfanyl}acetic acid
• IUPAC Traditional name: {[(4-methyl-2,6-dioxo-1,3-dihydropyrimidin-5-yl)methyl]sulfanyl}acetic acid
• Synonyms: (6-Methyl-2,4-dioxo-1,2,3,4-tetrahydro-pyrimidin-5-ylmethylsulfanyl)acetic acid

Database IDs

• MDL Number: MFCD02224038
• PubChem SID: 160974215
• PubChem CID: 586887

CALCULATED PROPERTIES

• Acid pKa: 3.9020126
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -2.337181
• LogD (pH = 7.4): -3.9471536
• Log P: -0.73341095
• Molar Refractivity: 54.832 cm^3
• Polarizability: 20.675014 Å^3
• Polar Surface Area: 95.5 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false