zinc(2+) ion (4-methyl-2-sulfanidylphenyl)sulfanide hydrate

• ChemBase ID: 303927
• Molecular Formular: C7H8OS2Zn
• Molecular Mass: 237.64782
• Monoisotopic Mass: 235.93079888
• SMILES: Cc1ccc(c(c1)[S-])[S-].O.[Zn+2]
• Canonical SMILES: Cc1ccc(c(c1)[S-])[S-].O.[Zn+2]
• InChI: InChI=1S/C7H8S2.H2O.Zn/c1-5-2-3-6(8)7(9)4-5;;/h2-4,8-9H,1H3;1H2;/q;;+2/p-2
• InChIKey: JVMYWYSIGAXSQY-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: zinc(2+) ion (4-methyl-2-sulfanidylphenyl)sulfanide hydrate
• IUPAC Traditional name: zinc(2+) ion (4-methyl-2-sulfanidylphenyl)sulfanide hydrate
• Synonyms: 3,4-Toluenedithiol zinc salt hydrate; 甲苯-3,4-二硫醇锌盐水合物

Database IDs

• CAS Number: 123333-86-8
• MDL Number: MFCD00149376

CALCULATED PROPERTIES

• Acid pKa: 6.0628033
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5716076
• LogD (pH = 7.4): 1.350603
• Log P: 2.6730816
• Molar Refractivity: 41.4434 cm^3
• Polarizability: 18.851423 Å^3
• Polar Surface Area: 0.0 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%