1-[4-(3,4-dimethoxyphenyl)-6-sulfanyl-1,3,5-triazin-2-yl]propan-2-one

• ChemBase ID: 230407
• Molecular Formular: C14H15N3O3S
• Molecular Mass: 305.3522
• Monoisotopic Mass: 305.08341236
• SMILES: n1c(nc(nc1S)CC(=O)C)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1nc(S)nc(n1)CC(=O)C
• InChI: InChI=1S/C14H15N3O3S/c1-8(18)6-12-15-13(17-14(21)16-12)9-4-5-10(19-2)11(7-9)20-3/h4-5,7H,6H2,1-3H3,(H,15,16,17,21)
• InChIKey: KTAAJCCMRMDWTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(3,4-dimethoxyphenyl)-6-sulfanyl-1,3,5-triazin-2-yl]propan-2-one
• IUPAC Traditional name: 1-[4-(3,4-dimethoxyphenyl)-6-sulfanyl-1,3,5-triazin-2-yl]propan-2-one
• Synonyms: 1-[4-(3,4-Dimethoxy-phenyl)-6-mercapto-[1,3,5]triazin-2-yl]-propan-2-one

Database IDs

• MDL Number: MFCD03965932
• PubChem SID: 164286317
• PubChem CID: 2379472

CALCULATED PROPERTIES

• Acid pKa: 9.256243
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 3.2817528
• LogD (pH = 7.4): 3.2760363
• Log P: 3.2818263
• Molar Refractivity: 93.3345 cm^3
• Polarizability: 31.650892 Å^3
• Polar Surface Area: 74.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.49

Product Information

• Purity: 95%