2-chloro-1-[2-(methylsulfanyl)-10H-phenothiazin-10-yl]ethan-1-one

• ChemBase ID: 240481
• Molecular Formular: C15H12ClNOS2
• Molecular Mass: 321.84488
• Monoisotopic Mass: 321.00488369
• SMILES: N1(c2c(Sc3c1cccc3)ccc(c2)SC)C(=O)CCl
• Canonical SMILES: ClCC(=O)N1c2cc(SC)ccc2Sc2c1cccc2
• InChI: InChI=1S/C15H12ClNOS2/c1-19-10-6-7-14-12(8-10)17(15(18)9-16)11-4-2-3-5-13(11)20-14/h2-8H,9H2,1H3
• InChIKey: QYHBPNALQOOVBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-1-[2-(methylsulfanyl)-10H-phenothiazin-10-yl]ethan-1-one
• IUPAC Traditional name: 2-chloro-1-[2-(methylsulfanyl)phenothiazin-10-yl]ethanone
• Synonyms: 10-(chloroacetyl)-2-(methylthio)-10H-phenothiazine

Database IDs

• CAS Number: 65010-93-7
• MDL Number: MFCD06362447
• PubChem SID: 164296391
• PubChem CID: 2546107

CALCULATED PROPERTIES

• Acid pKa: 15.431862
• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.114045
• LogD (pH = 7.4): 4.114045
• Log P: 4.114045
• Molar Refractivity: 87.9527 cm^3
• Polarizability: 33.796406 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.774

Product Information

• Purity: 95%