1H,2H,3H-thieno[2,3-b][1,4]thiazin-2-one

• ChemBase ID: 246882
• Molecular Formular: C6H5NOS2
• Molecular Mass: 171.24
• Monoisotopic Mass: 170.98125579
• SMILES: c12c(NC(=O)CS1)ccs2
• Canonical SMILES: C1Sc2sccc2NC1=O
• InChI: InChI=1S/C6H5NOS2/c8-5-3-10-6-4(7-5)1-2-9-6/h1-2H,3H2,(H,7,8)
• InChIKey: MYBWQRMSEVRGFC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H,2H,3H-thieno[2,3-b][1,4]thiazin-2-one
• IUPAC Traditional name: 1H,3H-thieno[2,3-b][1,4]thiazin-2-one
• Synonyms: 1H,2H,3H-thieno[2,3-b][1,4]thiazin-2-one

Database IDs

• PubChem SID: 164302792
• PubChem CID: 12578177

CALCULATED PROPERTIES

• Log P: 1.1756064
• Molar Refractivity: 43.5341 cm^3
• Polarizability: 16.245247 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• Acid pKa: 12.0180645
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.1756063
• LogD (pH = 7.4): 1.1755965

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%