4-(4-hydroxyphenyl)-1λ6-thiomorpholine-1,1-dione

• ChemBase ID: 810274
• Molecular Formular: C10H13NO3S
• Molecular Mass: 227.28012
• Monoisotopic Mass: 227.06161428
• SMILES: C1CS(=O)(=O)CCN1c1ccc(cc1)O
• Canonical SMILES: Oc1ccc(cc1)N1CCS(=O)(=O)CC1
• InChI: InChI=1S/C10H13NO3S/c12-10-3-1-9(2-4-10)11-5-7-15(13,14)8-6-11/h1-4,12H,5-8H2
• InChIKey: NSHOLIWPDBJMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-hydroxyphenyl)-1λ^6-thiomorpholine-1,1-dione
• IUPAC Traditional name: 4-(4-hydroxyphenyl)-1λ^6-thiomorpholine-1,1-dione
• Synonyms: 4-(4-HYDROXYPHENYL)THIOMORPHOLINE 1,1-DIOXIDE

Database IDs

• CAS Number: 103661-13-8

CALCULATED PROPERTIES

• Polarizability: 22.916298 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 10.29852
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43711874
• LogD (pH = 7.4): 0.43752262
• Log P: 0.43808115
• Molar Refractivity: 58.0693 cm^3

PROPERTIES

Product Information

• Purity: 98%