sodium [bis(2H3)methylcarbamothioyl]sulfanide dihydrate

• ChemBase ID: 157404
• Molecular Formular: C3H10NNaO2S2
• Molecular Mass: 179.23677
• Monoisotopic Mass: 179.00506485
• SMILES: CN(C(=S)[S-])C.O.O.[Na+]
• Canonical SMILES: CN(C(=S)[S-])C.O.O.[Na+]
• InChI: InChI=1S/C3H7NS2.Na.2H2O/c1-4(2)3(5)6;;;/h1-2H3,(H,5,6);;2*1H2/q;+1;;/p-1
• InChIKey: NQVBYQPOGVWUPK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium [bis(^2H₃)methylcarbamothioyl]sulfanide dihydrate
• IUPAC Traditional name: sodium [bis(^2H₃)methylcarbamothioyl]sulfanide dihydrate
• Synonyms: Dimethyldithiocarbamic acid-d6 sodium salt dihydrate; Sodium dimethyldithiocarbamate-d6 dihydrate; NaDMDTC-d6 dihydrate; 二甲基二硫代氨基甲酸-d6 钠 二水合物; 二甲基二硫代氨基甲酸-d6 钠盐 二水合物; NaDMDTC-d6 二水合物

Database IDs

• MDL Number: MFCD16652544
• PubChem SID: 162251541
• PubChem CID: 71312467

CALCULATED PROPERTIES

• Acid pKa: 2.0140626
• H Acceptors: 0
• H Donor: 0
• LogD (pH = 5.5): 0.15268822
• LogD (pH = 7.4): 0.1508859
• Log P: 1.2938448
• Molar Refractivity: 36.2607 cm^3
• Polarizability: 14.215696 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Mass Shift: M+6

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C3D6NNaS2 · 2H2O

DETAILS

Sigma Aldrich - 32613

Legal Information
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