6-methyl-1,3-dithia-5,8-diaza-2-zincacyclononane-4,9-dithione

• ChemBase ID: 158422
• Molecular Formular: C5H8N2S4Zn
• Molecular Mass: 289.77042
• Monoisotopic Mass: 287.88617427
• SMILES: CC1CNC(=S)S[Zn]SC(=S)N1
• Canonical SMILES: S=C1S[Zn]SC(=S)NC(CN1)C
• InChI: InChI=1S/C5H10N2S4.Zn/c1-3(7-5(10)11)2-6-4(8)9;/h3H,2H2,1H3,(H2,6,8,9)(H2,7,10,11);/q;+2/p-2
• InChIKey: KKMLIVYBGSAJPM-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-1,3-dithia-5,8-diaza-2-zincacyclononane-4,9-dithione
• IUPAC Traditional name: 6-methyl-1,3-dithia-5,8-diaza-2-zincacyclononane-4,9-dithione
• Synonyms: Zinc propylenebis(dithiocarbamate); Propineb; 丙烯基双二硫代氨基甲酸锌; 丙森锌

Database IDs

• CAS Number: 12071-83-9
• EC Number: 235-134-0
• MDL Number: MFCD16661267
• Beilstein Number: 2360676
• PubChem SID: 162252558; 24869178
• PubChem CID: 3032571

CALCULATED PROPERTIES

• Acid pKa: 7.906604
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): 1.4759223
• LogD (pH = 7.4): 1.3652176
• Log P: 1.4775
• Molar Refractivity: 61.8972 cm^3
• Polarizability: 27.811766 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• RTECS: ZH4950000
• European Hazard Symbols: Nature polluting (N)
• UN Number: 3077
• German water hazard class: 2
• Hazard Class: 9
• Packing Group: 3
• Risk Statements: 51/53
• Safety Statements: 60-61
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H312-H331
• GHS Precautionary statements: P261-P280-P311
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves
• RID/ADR: UN 3077 9/PG 3

Product Information

• Grade: PESTANAL®, analytical standard
• Description: technical mixture
• Mol. Weight: Mw 289.78 g/mol
• Linear Formula: [C5H8N2S4Zn]n

DETAILS

Sigma Aldrich - 45643

Legal Information
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