3-methanesulfonylthiomorpholine

• ChemBase ID: 278331
• Molecular Formular: C5H11NO2S2
• Molecular Mass: 181.27634
• Monoisotopic Mass: 181.0231206
• SMILES: S(=O)(=O)(C1NCCSC1)C
• Canonical SMILES: CS(=O)(=O)C1NCCSC1
• InChI: InChI=1S/C5H11NO2S2/c1-10(7,8)5-4-9-3-2-6-5/h5-6H,2-4H2,1H3
• InChIKey: NOEXJNUNMIQCHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methanesulfonylthiomorpholine
• IUPAC Traditional name: 3-methanesulfonylthiomorpholine
• Synonyms: 3-methanesulfonylthiomorpholine

Database IDs

• MDL Number: MFCD19982540
• PubChem SID: 164334241
• PubChem CID: 23534327

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3872085
• LogD (pH = 7.4): -0.98780763
• Log P: -0.9793663
• Molar Refractivity: 43.3099 cm^3
• Polarizability: 18.016022 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 115 - 117°C
• Hydrophobicity(logP): -0.641

Product Information

• Purity: 95%