5-methylbenzo[d]1,3-dithia-2-zincacyclopentane hydrate

• ChemBase ID: 111563
• Molecular Formular: C7H8OS2Zn
• Molecular Mass: 237.64782
• Monoisotopic Mass: 235.93079888
• SMILES: O.Cc1ccc2S[Zn]Sc2c1
• Canonical SMILES: Cc1ccc2c(c1)S[Zn]S2.O
• 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: 5-methylbenzo[d]1,3-dithia-2-zincacyclopentane hydrate
• IUPAC Traditional name: 5-methylbenzo[d]1,3-dithia-2-zincacyclopentane hydrate
• Synonyms: ZINC DITHIOL; Zinc dithiol; [3,4-Toluenedithiolato(2-)]zinc hydrate; 二硫酚锌; 甲苯-3,4-二硫醇锌盐- 水合物

Database IDs

• CAS Number: 123333-86-8
• EC Number: 249-812-9
• MDL Number: MFCD00149376
• PubChem SID: 24858722; 162096736
• PubChem CID: 16211967

CALCULATED PROPERTIES

• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 2.5884
• LogD (pH = 7.4): 2.5884
• Log P: 2.5884
• Molar Refractivity: 41.4434 cm^3
• Polarizability: 20.740501 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)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Linear Formula: CH3C6H3(S-)2Zn · xH2O

DETAILS

MP Biomedicals - 05219886

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 309265

Packaging
1 g in glass bottle