bis(sodiosulfanyl)but-2-enedinitrile hydrate

• ChemBase ID: 152082
• Molecular Formular: C4H2N2Na2OS2
• Molecular Mass: 204.18102
• Monoisotopic Mass: 203.94039326
• SMILES: C(#N)/C(=C(/C#N)\S[Na])/S[Na].O
• Canonical SMILES: [Na]S/C(=C(\C#N)/S[Na])/C#N.O
• InChI: InChI=1S/C4H2N2S2.2Na.H2O/c5-1-3(7)4(8)2-6;;;/h7-8H;;;1H2/q;2*+1;/p-2
• InChIKey: DWYJCSXARKJSBC-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(sodiosulfanyl)but-2-enedinitrile hydrate
• IUPAC Traditional name: bis(sodiosulfanyl)but-2-enedinitrile hydrate
• Synonyms: Dimercaptomaleonitrile disodium salt hydrate; 二巯基马来腈 二钠盐 水合物

Database IDs

• CAS Number: 5466-54-6
• MDL Number: MFCD00217055
• Beilstein Number: 3725169
• PubChem SID: 24864015; 162246227
• PubChem CID: 71311540

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -3.1746
• LogD (pH = 7.4): -3.1746
• Log P: -3.1746
• Molar Refractivity: 36.9582 cm^3
• Polarizability: 17.035952 Å^3
• Polar Surface Area: 47.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/21/22
• Safety Statements: 36/37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H312-H332
• GHS Precautionary statements: P280
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: ~10% crystal water basis; ≥95.0% (calc. based on dry substance, NT)
• Empirical Formula (Hill Notation): C4N2Na2S2 · xH2O

DETAILS

Sigma Aldrich - 38510

Other Notes
Ligand for transition metals1,2
Packaging
5 g in glass bottle