3-[(oxane-4-sulfinyl)methyl]aniline

• ChemBase ID: 275486
• Molecular Formular: C12H17NO2S
• Molecular Mass: 239.33388
• Monoisotopic Mass: 239.09799979
• SMILES: S(=O)(Cc1cc(N)ccc1)C1CCOCC1
• Canonical SMILES: O=S(C1CCOCC1)Cc1cccc(c1)N
• InChI: InChI=1S/C12H17NO2S/c13-11-3-1-2-10(8-11)9-16(14)12-4-6-15-7-5-12/h1-3,8,12H,4-7,9,13H2
• InChIKey: SKIPQLSRHCAKAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(oxane-4-sulfinyl)methyl]aniline
• IUPAC Traditional name: 3-[(oxane-4-sulfinyl)methyl]aniline
• Synonyms: 3-[(oxane-4-sulfinyl)methyl]aniline

Database IDs

• MDL Number: MFCD17268694
• PubChem SID: 164331396
• PubChem CID: 54593700

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.11403513
• LogD (pH = 7.4): -0.094815426
• Log P: -0.094564736
• Molar Refractivity: 68.4305 cm^3
• Polarizability: 26.093676 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): -1.205

Product Information

• Purity: 95%