1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethan-1-one

• ChemBase ID: 290429
• Molecular Formular: C6H9NOS
• Molecular Mass: 143.20676
• Monoisotopic Mass: 143.04048491
• SMILES: CC(=O)C1=CSCCN1
• Canonical SMILES: CC(=O)C1=CSCCN1
• InChI: InChI=1S/C6H9NOS/c1-5(8)6-4-9-3-2-7-6/h4,7H,2-3H2,1H3
• InChIKey: YJSKAAVPUSXIPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,4-dihydro-2H-1,4-thiazin-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(5,6-dihydro-4H-1,4-thiazin-3-yl)ethanone
• Synonyms: 1-(3,4-Dihydro-2H-1,4-thiazin-5-yl)ethanone

Database IDs

• CAS Number: 164524-93-0
• PubChem SID: 180675960
• PubChem CID: 526853

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.059919592
• LogD (pH = 7.4): -0.058507655
• Log P: -0.05848962
• Molar Refractivity: 40.3253 cm^3
• Polarizability: 15.098764 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%