10-(prop-2-en-1-yl)-10H-phenothiazine

• ChemBase ID: 159552
• Molecular Formular: C15H13NS
• Molecular Mass: 239.33542
• Monoisotopic Mass: 239.07687042
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CC=C
• Canonical SMILES: C=CCN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C15H13NS/c1-2-11-16-12-7-3-5-9-14(12)17-15-10-6-4-8-13(15)16/h2-10H,1,11H2
• InChIKey: GFVSLJXVNAYUJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(prop-2-en-1-yl)-10H-phenothiazine
• IUPAC Traditional name: 10-(prop-2-en-1-yl)phenothiazine
• Synonyms: 10-Allyl-10H-phenothiazine; 10-(2-Propen-1-yl)-10H-phenothiazine; N-Allylphenothiazine

Database IDs

• CAS Number: 20962-92-9
• PubChem SID: 162253687
• PubChem CID: 11680298

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.583601
• LogD (pH = 7.4): 4.583601
• Log P: 4.583601
• Molar Refractivity: 75.2297 cm^3
• Polarizability: 28.71028 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Diethyl Ether; Ethyl Acetate
• Apperance: Light Yellow Oil

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - A572200

Phenothiazine (P318040) derivative.