10-[3-(methanesulfonylsulfanyl)propyl]-10H-phenothiazine

• ChemBase ID: 172846
• Molecular Formular: C16H17NO2S3
• Molecular Mass: 351.50668
• Monoisotopic Mass: 351.04214179
• SMILES: c1ccc2c(c1)N(c1c(S2)cccc1)CCCSS(=O)(=O)C
• Canonical SMILES: CS(=O)(=O)SCCCN1c2ccccc2Sc2c1cccc2
• InChI: InChI=1S/C16H17NO2S3/c1-22(18,19)20-12-6-11-17-13-7-2-4-9-15(13)21-16-10-5-3-8-14(16)17/h2-5,7-10H,6,11-12H2,1H3
• InChIKey: HBCBCCIIPIXXHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-[3-(methanesulfonylsulfanyl)propyl]-10H-phenothiazine
• IUPAC Traditional name: 10-[3-(methanesulfonylsulfanyl)propyl]phenothiazine
• Synonyms: 10H-Phenothiazine-10-propyl 10-Methanethiosulfonate; N-(3-Methanethiosulfonylpropyl) Phenothiazine

Database IDs

• PubChem SID: 164228756
• PubChem CID: 71750044

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6533175
• LogD (pH = 7.4): 3.6533175
• Log P: 3.6533175
• Molar Refractivity: 96.4761 cm^3
• Polarizability: 38.03381 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: White Solid
• Melting Point: 107-109°C

Safety Information

• Storage Condition: Refrigerator

DETAILS

Toronto Research Chemicals - M259965

N-(3-Methanethiosulfonylpropyl) Phenothiazine is the MTS analogue of the antipsychotic Promazine (P756300).