10-methyl-10H-phenothiazine-3-carbaldehyde

• ChemBase ID: 24629
• Molecular Formular: C14H11NOS
• Molecular Mass: 241.30824
• Monoisotopic Mass: 241.05613498
• SMILES: N1(c2c(Sc3c1cccc3)cc(C=O)cc2)C
• Canonical SMILES: O=Cc1ccc2c(c1)Sc1c(N2C)cccc1
• InChI: InChI=1S/C14H11NOS/c1-15-11-4-2-3-5-13(11)17-14-8-10(9-16)6-7-12(14)15/h2-9H,1H3
• InChIKey: DZCOHLCHTVMOJU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-methyl-10H-phenothiazine-3-carbaldehyde
• IUPAC Traditional name: 10-methylphenothiazine-3-carbaldehyde
• Synonyms: 10-Methyl-10H-phenothiazine-3-carboxaldehyde; 10-Methyl-10H-phenothiazine-3-carbaldehyde

Database IDs

• MDL Number: MFCD00778352
• PubChem SID: 160987936
• PubChem CID: 617826

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.5648537
• LogD (pH = 7.4): 3.5648537
• Log P: 3.5648537
• Molar Refractivity: 72.651 cm^3
• Polarizability: 27.107683 Å^3
• Polar Surface Area: 20.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false