[amino({[(pentachlorophenyl)methyl]sulfanyl})methylidene]azanium chloride

• ChemBase ID: 80801
• Molecular Formular: C8H6Cl6N2S
• Molecular Mass: 374.92964
• Monoisotopic Mass: 371.83828528
• SMILES: [NH2+]=C(SCc1c(c(c(c(c1Cl)Cl)Cl)Cl)Cl)N.[Cl-]
• Canonical SMILES: NC(=[NH2+])SCc1c(Cl)c(Cl)c(c(c1Cl)Cl)Cl.[Cl-]
• InChI: InChI=1S/C8H5Cl5N2S.ClH/c9-3-2(1-16-8(14)15)4(10)6(12)7(13)5(3)11;/h1H2,(H3,14,15);1H
• InChIKey: VMBQFVUXGJECFB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [amino({[(pentachlorophenyl)methyl]sulfanyl})methylidene]azanium chloride
• IUPAC Traditional name: [amino({[(pentachlorophenyl)methyl]sulfanyl})methylidene]azanium chloride
• Synonyms: amino[(2,3,4,5,6-pentachlorobenzyl)thio]methaniminium chloride

Database IDs

• MDL Number: MFCD08445513
• PubChem SID: 162067921
• PubChem CID: 2776612

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.6399574
• LogD (pH = 7.4): 2.7143855
• Log P: 5.054379
• Molar Refractivity: 84.4651 cm^3
• Polarizability: 28.995222 Å^3
• Polar Surface Area: 51.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false