octahydro-2H-1λ6,4-benzothiazine-1,1-dione

• ChemBase ID: 273671
• Molecular Formular: C8H15NO2S
• Molecular Mass: 189.2752
• Monoisotopic Mass: 189.08234973
• SMILES: S1(=O)(=O)C2C(NCC1)CCCC2
• Canonical SMILES: O=S1(=O)CCNC2C1CCCC2
• InChI: InChI=1S/C8H15NO2S/c10-12(11)6-5-9-7-3-1-2-4-8(7)12/h7-9H,1-6H2
• InChIKey: JJYGRMQMWFERJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-2H-1λ^6,4-benzothiazine-1,1-dione
• IUPAC Traditional name: octahydro-2H-1λ^6,4-benzothiazine-1,1-dione
• Synonyms: octahydro-2H-1,4-benzothiazine 1,1-dioxide

Database IDs

• MDL Number: MFCD19686218
• PubChem SID: 164329581
• PubChem CID: 54592899

CALCULATED PROPERTIES

• Rotatable Bonds: 0
• Lipinski's Rule of Five: true
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36778277
• LogD (pH = 7.4): 0.025881283
• Log P: 0.03413649
• Molar Refractivity: 46.5024 cm^3
• Polarizability: 19.727844 Å^3
• Polar Surface Area: 46.17 Å^2

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 0.058

Product Information

• Purity: 95%