2-[4-(methylsulfanyl)phenyl]-1$l^{6},2-thiazolidine-1,1-dione

• ChemBase ID: 44348
• Molecular Formular: C10H13NO2S2
• Molecular Mass: 243.34572
• Monoisotopic Mass: 243.03877066
• SMILES: S1(=O)(=O)N(c2ccc(SC)cc2)CCC1
• Canonical SMILES: CSc1ccc(cc1)N1CCCS1(=O)=O
• InChI: InChI=1S/C10H13NO2S2/c1-14-10-5-3-9(4-6-10)11-7-2-8-15(11,12)13/h3-6H,2,7-8H2,1H3
• InChIKey: QOOTVYRKLYAIHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(methylsulfanyl)phenyl]-1$l^{6},2-thiazolidine-1,1-dione; 2-[4-(methylsulfanyl)phenyl]-1λ^6,2-thiazolidine-1,1-dione
• IUPAC Traditional name: 2-[4-(methylsulfanyl)phenyl]-1$l^{6},2-thiazolidine-1,1-dione; 2-[4-(methylsulfanyl)phenyl]-1λ^6,2-thiazolidine-1,1-dione
• Synonyms: 2-[4-(Methylsulfanyl)phenyl]tetrahydro-1H-1lambda~6~-isothiazole-1,1-dione

Database IDs

• MDL Number: MFCD09152741
• PubChem SID: 162049111
• PubChem CID: 24213881

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.2389022
• LogD (pH = 7.4): 1.2389022
• Log P: 1.2389022
• Molar Refractivity: 63.417 cm^3
• Polarizability: 25.317333 Å^3
• Polar Surface Area: 37.38 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110 °C; 108-110°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%