2-sulfanyl-4H-1,3-benzothiazin-4-one

• ChemBase ID: 124468
• Molecular Formular: C8H5NOS2
• Molecular Mass: 195.2614
• Monoisotopic Mass: 194.98125579
• SMILES: n1c(=O)c2c(sc1S)cccc2
• Canonical SMILES: Sc1nc(=O)c2c(s1)cccc2
• InChI: InChI=1S/C8H5NOS2/c10-7-5-3-1-2-4-6(5)12-8(11)9-7/h1-4H,(H,9,10,11)
• InChIKey: OLKPPPPATKQSBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-sulfanyl-4H-1,3-benzothiazin-4-one
• IUPAC Traditional name: 2-sulfanyl-1,3-benzothiazin-4-one
• Synonyms: 2-mercapto-4H-benzo[e][1,3]thiazin-4-one

Database IDs

• PubChem SID: 162218821
• PubChem CID: 786880

CALCULATED PROPERTIES

• Acid pKa: 5.7314444
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.289483
• LogD (pH = 7.4): 1.4331913
• Log P: 2.4720678
• Molar Refractivity: 52.9375 cm^3
• Polarizability: 20.205801 Å^3
• Polar Surface Area: 29.43 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true