2-methanesulfonyl-10-[(2H5)prop-2-en-1-yl]-10H-phenothiazine

• ChemBase ID: 177002
• Molecular Formular: C16H15NO2S2
• Molecular Mass: 317.4258
• Monoisotopic Mass: 317.05442073
• SMILES: c1ccc2c(c1)N(c1c(S2)ccc(c1)S(=O)(=O)C)CC=C
• Canonical SMILES: C=CCN1c2cc(ccc2Sc2c1cccc2)S(=O)(=O)C
• InChI: InChI=1S/C16H15NO2S2/c1-3-10-17-13-6-4-5-7-15(13)20-16-9-8-12(11-14(16)17)21(2,18)19/h3-9,11H,1,10H2,2H3
• InChIKey: KLXNEAXMKJWVOU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-10-[(^2H₅)prop-2-en-1-yl]-10H-phenothiazine
• IUPAC Traditional name: 2-methanesulfonyl-10-[(^2H₅)prop-2-en-1-yl]phenothiazine
• Synonyms: N-(2-Propenyl)-2-methylsulfonyl-phenothiazine-d5; N-(2-Propenyl)-2-methylsulfonyl-10H-phenothiazine-d5

Database IDs

• PubChem SID: 164232912
• PubChem CID: 71751819

CALCULATED PROPERTIES

• Acid pKa: 19.690203
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.4239097
• LogD (pH = 7.4): 3.4239097
• Log P: 3.4239097
• Molar Refractivity: 89.2333 cm^3
• Polarizability: 34.625446 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Ethyl Acetate
• Apperance: Pale Yellow Green

DETAILS

Toronto Research Chemicals - P768952

By-product in the preparation of Metopimazine-d6 (M338762).