2-(methylsulfanyl)-10H-phenothiazine

• ChemBase ID: 149178
• Molecular Formular: C13H11NS2
• Molecular Mass: 245.36314
• Monoisotopic Mass: 245.03329136
• SMILES: CSc1ccc2c(c1)Nc1ccccc1S2
• Canonical SMILES: CSc1ccc2c(c1)Nc1c(S2)cccc1
• InChI: InChI=1S/C13H11NS2/c1-15-9-6-7-13-11(8-9)14-10-4-2-3-5-12(10)16-13/h2-8,14H,1H3
• InChIKey: OBVKBOLDEFIQDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylsulfanyl)-10H-phenothiazine
• IUPAC Traditional name: 2-(methylsulfanyl)-10H-phenothiazine
• Synonyms: 2-(Methylthio)-phenothiazine; 2-(Methylthio)phenothiazine; 2-Methylthio-10H-phenothiazine; 3-(Methylthio)phenothiazine; 2-Methyl Thiophenothiazine; 2-Methylsulfanyl-10H-phenothiazine; 2-Methylthiophenothiazine; 2-甲巯基吩噻嗪

Database IDs

• CAS Number: 7643-08-5
• EC Number: 231-581-0
• MDL Number: MFCD00799974
• PubChem SID: 162243346; 24879296
• PubChem CID: 82096

CALCULATED PROPERTIES

• Acid pKa: 17.619474
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.256892
• LogD (pH = 7.4): 4.256892
• Log P: 4.256892
• Molar Refractivity: 73.9292 cm^3
• Polarizability: 28.277452 Å^3
• Polar Surface Area: 12.03 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Off-White to Pale Yellowish Grey Solid
• Melting Point: 140-142°C; 140-144 °C(lit.)

Safety Information

• Storage Condition: Refrigerator
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C13H11NS2

DETAILS

Sigma Aldrich - 552925

Packaging
5 g in glass bottle

Toronto Research Chemicals - M330715

Phenothiazine derivative.