potassium 4-(2,5-disulfanylidene-1,3,4-thiadiazolidin-3-yl)benzoate

• ChemBase ID: 232254
• Molecular Formular: C9H5KN2O2S3
• Molecular Mass: 308.4415
• Monoisotopic Mass: 307.91502209
• SMILES: c1(=S)n([nH]c(=S)s1)c1ccc(C(=O)[O-])cc1.[K+]
• Canonical SMILES: [O-]C(=O)c1ccc(cc1)n1[nH]c(=S)sc1=S.[K+]
• InChI: InChI=1S/C9H6N2O2S3.K/c12-7(13)5-1-3-6(4-2-5)11-9(15)16-8(14)10-11;/h1-4H,(H,10,14)(H,12,13);/q;+1/p-1
• InChIKey: GCRKLXMRVUNNLF-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-(2,5-disulfanylidene-1,3,4-thiadiazolidin-3-yl)benzoate
• IUPAC Traditional name: potassium 4-(2,5-disulfanylidene-1,3,4-thiadiazolidin-3-yl)benzoate
• Synonyms: potassium 4-(2,5-dithioxo-1,3,4-thiadiazolidin-3-yl)benzoate

Database IDs

• MDL Number: MFCD06671605
• PubChem SID: 164288164
• PubChem CID: 23696694

CALCULATED PROPERTIES

• Acid pKa: 3.504508
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0320338
• LogD (pH = 7.4): -0.7309424
• Log P: 3.2234807
• Molar Refractivity: 83.0281 cm^3
• Polarizability: 27.785126 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.162

Product Information

• Purity: 95%