sodium (dimethylcarbamothioyl)sulfanide dihydrate

• ChemBase ID: 123284
• Molecular Formular: C3H10NNaO2S2
• Molecular Mass: 179.23677
• Monoisotopic Mass: 179.00506485
• SMILES: C(=S)([S-])N(C)C.[Na+].O.O
• 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 (dimethylcarbamothioyl)sulfanide dihydrate
• IUPAC Traditional name: sodium (dimethylcarbamothioyl)sulfanide dihydrate
• Synonyms: sodium dimethylcarbamodithioate dihydrate

Database IDs

• PubChem SID: 162217637
• PubChem CID: 23693613

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: 14.217208 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: Na+, 2 H2O