(4-methoxyphenyl)methyl [(4,6-dimethylpyrimidin-2-yl)sulfanyl]formate

• ChemBase ID: 135432
• Molecular Formular: C15H16N2O3S
• Molecular Mass: 304.36414
• Monoisotopic Mass: 304.08816338
• SMILES: Cc1cc(nc(n1)SC(=O)OCc1ccc(cc1)OC)C
• Canonical SMILES: COc1ccc(cc1)COC(=O)Sc1nc(C)cc(n1)C
• InChI: InChI=1S/C15H16N2O3S/c1-10-8-11(2)17-14(16-10)21-15(18)20-9-12-4-6-13(19-3)7-5-12/h4-8H,9H2,1-3H3
• InChIKey: DDIJXDDZBQMPDQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (4-methoxyphenyl)methyl [(4,6-dimethylpyrimidin-2-yl)sulfanyl]formate
• IUPAC Traditional name: (4-methoxyphenyl)methyl [(4,6-dimethylpyrimidin-2-yl)sulfanyl]formate
• Synonyms: p-Methoxybenzyl S-(4,6-dimethylpyrimidin-2-yl) thiocarbonate; p-Methoxybenzyl S-(4,6-Dimethylpyrimidin-2-yl)thiocarbonate; 对甲氧基苯基 S-(4,6-二甲基嘧啶-2-基)硫代碳酸酯

Database IDs

• CAS Number: 41840-29-3
• EC Number: 255-563-7
• MDL Number: MFCD00006081
• PubChem SID: 24896995; 162229706
• PubChem CID: 100623

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.2590952
• LogD (pH = 7.4): 3.2591693
• Log P: 3.2591703
• Molar Refractivity: 82.1264 cm^3
• Polarizability: 31.735092 Å^3
• Polar Surface Area: 61.31 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Apperance: light yellow powder

Safety Information

• German water hazard class: 3
• Storage Temperature: 2-8°C

Product Information

• Purity: 95+%; 98%
• Empirical Formula (Hill Notation): C15H16N2O3S