3-(phenylamino)-1λ6-thiolane-1,1-dione

• ChemBase ID: 233273
• Molecular Formular: C10H13NO2S
• Molecular Mass: 211.28072
• Monoisotopic Mass: 211.06669966
• SMILES: S1(=O)(=O)CC(Nc2ccccc2)CC1
• Canonical SMILES: O=S1(=O)CCC(C1)Nc1ccccc1
• InChI: InChI=1S/C10H13NO2S/c12-14(13)7-6-10(8-14)11-9-4-2-1-3-5-9/h1-5,10-11H,6-8H2
• InChIKey: BGIRRCNOGXPKCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(phenylamino)-1λ^6-thiolane-1,1-dione
• IUPAC Traditional name: 3-(phenylamino)-1λ^6-thiolane-1,1-dione
• Synonyms: N-(1,1-dioxidotetrahydrothien-3-yl)-N-phenylamine

Database IDs

• CAS Number: 35889-69-1
• MDL Number: MFCD00159144
• PubChem SID: 164289183
• PubChem CID: 2897761

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.20493177
• LogD (pH = 7.4): 0.22583441
• Log P: 0.22610755
• Molar Refractivity: 56.8028 cm^3
• Polarizability: 22.28539 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 120 - 122°C
• Hydrophobicity(logP): 0.291

Product Information

• Purity: 95%