2H,3H-1λ6-thieno[2,3-d][1,2]thiazole-1,1,3-trione

• ChemBase ID: 58646
• Molecular Formular: C5H3NO3S2
• Molecular Mass: 189.21222
• Monoisotopic Mass: 188.95543496
• SMILES: s1ccc2c1C(=O)NS2(=O)=O
• Canonical SMILES: O=C1NS(=O)(=O)c2c1scc2
• InChI: InChI=1S/C5H3NO3S2/c7-5-4-3(1-2-10-4)11(8,9)6-5/h1-2H,(H,6,7)
• InChIKey: XVCRMQNYJBQTPD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2H,3H-1λ^6-thieno[2,3-d][1,2]thiazole-1,1,3-trione; 2H,3H-1$l^{6},4,2-thieno[2,3-d][1$l^{6},2]thiazole-1,1,3-trione
• IUPAC Traditional name: 2H-1λ^6-thieno[2,3-d][1,2]thiazole-1,1,3-trione; 2H-1$l^{6},4,2-thieno[2,3-d][1$l^{6},2]thiazole-1,1,3-trione
• Synonyms: Thieno[2,3-d]isothiazol-3(2H)-one 1,1-dioxide

Database IDs

• CAS Number: 59337-94-9
• MDL Number: MFCD01850954
• PubChem SID: 162063409
• PubChem CID: 14086550

CALCULATED PROPERTIES

• Acid pKa: 1.666366
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.41952783
• LogD (pH = 7.4): -0.5786406
• Log P: 0.36169487
• Molar Refractivity: 39.2842 cm^3
• Polarizability: 15.519419 Å^3
• Polar Surface Area: 63.24 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false