disodium ({2-[(sulfanidylmethanethioyl)amino](2H4)ethyl}carbamothioyl)sulfanide hexahydrate

• ChemBase ID: 157373
• Molecular Formular: C4H18N2Na2O6S4
• Molecular Mass: 364.43506
• Monoisotopic Mass: 363.98430887
• SMILES: C(CNC(=S)[S-])NC(=S)[S-].O.O.O.O.O.O.[Na+].[Na+]
• Canonical SMILES: [S-]C(=S)NCCNC(=S)[S-].O.O.O.O.O.O.[Na+].[Na+]
• InChI: InChI=1S/C4H8N2S4.2Na.6H2O/c7-3(8)5-1-2-6-4(9)10;;;;;;;;/h1-2H2,(H2,5,7,8)(H2,6,9,10);;;6*1H2/q;2*+1;;;;;;/p-2
• InChIKey: JPLBPVJXWHMSLP-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: disodium ({2-[(sulfanidylmethanethioyl)amino](^2H₄)ethyl}carbamothioyl)sulfanide hexahydrate
• IUPAC Traditional name: disodium ({2-[(sulfanidylmethanethioyl)amino](^2H₄)ethyl}carbamothioyl)sulfanide hexahydrate
• Synonyms: Disodium ethylene-d4-bis(dithiocarbamate) hexahydrate; Nabam-d4 hexahydrate; 乙撑-d4-双(二硫代氨基甲酸)二钠 六水合物; 代森钠-d4 六水合物

Database IDs

• MDL Number: MFCD16652539
• PubChem SID: 162251510
• PubChem CID: 71312458

CALCULATED PROPERTIES

• Acid pKa: 1.735449
• H Acceptors: 0
• H Donor: 2
• LogD (pH = 5.5): -0.31330627
• LogD (pH = 7.4): -0.31710216
• Log P: 1.9688126
• Molar Refractivity: 60.759 cm^3
• Polarizability: 23.997696 Å^3
• Polar Surface Area: 24.06 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+4

Safety Information

• European Hazard Symbols: Nature polluting (N); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37-43-50/53
• Safety Statements: 8-24/25-46-60-61
• GHS Pictograms: GHS07; GHS09
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H335-H410
• GHS Precautionary statements: P261-P273-P280-P501
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C4D4H2N2Na2S4 · 6H2O

DETAILS

Sigma Aldrich - 32668

Legal Information
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