barium(2+) ion (5-sulfanidyl-1,2,4-thiadiazol-3-yl)sulfanide

• ChemBase ID: 37038
• Molecular Formular: C2BaN2S3
• Molecular Mass: 285.5568
• Monoisotopic Mass: 285.82760801
• SMILES: s1nc(nc1[S-])[S-].[Ba+2]
• Canonical SMILES: [S-]c1snc(n1)[S-].[Ba+2]
• InChI: InChI=1S/C2H2N2S3.Ba/c5-1-3-2(6)7-4-1;/h(H2,3,4,5,6);/q;+2/p-2
• InChIKey: AQWKRRGGSYEDGI-UHFFFAOYSA-L

NAMES AND DATABASE IDS

Names

• IUPAC name: barium(2+) ion (5-sulfanidyl-1,2,4-thiadiazol-3-yl)sulfanide
• IUPAC Traditional name: barium(2+) ion (5-sulfanidyl-1,2,4-thiadiazol-3-yl)sulfanide
• Synonyms: 1,2,4-Thiadiazole-3,5-bis(thiolate)

Database IDs

• MDL Number: MFCD12028075
• PubChem SID: 161000345
• PubChem CID: 46736985

CALCULATED PROPERTIES

• Acid pKa: 6.0083036
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.7701281
• LogD (pH = 7.4): 0.7462883
• Log P: 1.8824949
• Molar Refractivity: 30.8432 cm^3
• Polarizability: 13.9612465 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false