ethyl 2-(methylsulfanyl)pyrimidine-5-carboxylate

• ChemBase ID: 88911
• Molecular Formular: C8H10N2O2S
• Molecular Mass: 198.2422
• Monoisotopic Mass: 198.04629857
• SMILES: n1c(ncc(c1)C(=O)OCC)SC
• Canonical SMILES: CCOC(=O)c1cnc(nc1)SC
• InChI: InChI=1S/C8H10N2O2S/c1-3-12-7(11)6-4-9-8(13-2)10-5-6/h4-5H,3H2,1-2H3
• InChIKey: LVNRRUKCFUSBDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(methylsulfanyl)pyrimidine-5-carboxylate
• IUPAC Traditional name: ethyl 2-(methylsulfanyl)pyrimidine-5-carboxylate
• Synonyms: Ethyl 2-(methylsulphanyl)pyrimidine-5-carboxylate; Ethyl 2-(methylmercapto)pyrimidine-5-carboxylate; Ethyl 2-(methylthio)pyrimidine-5-carboxylate

Database IDs

• CAS Number: 73781-88-1
• MDL Number: MFCD07779178
• PubChem SID: 162075807
• PubChem CID: 10442716

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.7170222
• LogD (pH = 7.4): 1.7170235
• Log P: 1.7170235
• Molar Refractivity: 52.2011 cm^3
• Polarizability: 19.758215 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold