6-[(pentachlorophenyl)sulfanyl]-1,3,5-triazine-2,4-diamine

• ChemBase ID: 229573
• Molecular Formular: C9H4Cl5N5S
• Molecular Mass: 391.49156
• Monoisotopic Mass: 388.86300455
• SMILES: c1(c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)Sc1nc(nc(n1)N)N
• Canonical SMILES: Nc1nc(nc(n1)N)Sc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl
• InChI: InChI=1S/C9H4Cl5N5S/c10-1-2(11)4(13)6(5(14)3(1)12)20-9-18-7(15)17-8(16)19-9/h(H4,15,16,17,18,19)
• InChIKey: XCLYAYOVJZKQGU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[(pentachlorophenyl)sulfanyl]-1,3,5-triazine-2,4-diamine
• IUPAC Traditional name: 6-[(pentachlorophenyl)sulfanyl]-1,3,5-triazine-2,4-diamine
• Synonyms: 6-Pentachlorophenylsulfanyl-[1,3,5]triazine-2,4-diamine

Database IDs

• MDL Number: MFCD03154877
• PubChem SID: 164285483
• PubChem CID: 2543347

CALCULATED PROPERTIES

• Acid pKa: 15.364689
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 5.245614
• LogD (pH = 7.4): 5.4400525
• Log P: 5.443211
• Molar Refractivity: 88.4685 cm^3
• Polarizability: 32.471264 Å^3
• Polar Surface Area: 90.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.153

Product Information

• Purity: 95%