3-[(2-methylpropane-2-sulfinyl)methyl]aniline

• ChemBase ID: 275705
• Molecular Formular: C11H17NOS
• Molecular Mass: 211.32378
• Monoisotopic Mass: 211.10308517
• SMILES: S(=O)(C(C)(C)C)Cc1cc(N)ccc1
• Canonical SMILES: Nc1cccc(c1)CS(=O)C(C)(C)C
• InChI: InChI=1S/C11H17NOS/c1-11(2,3)14(13)8-9-5-4-6-10(12)7-9/h4-7H,8,12H2,1-3H3
• InChIKey: ULALEJRMTPYQIP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(2-methylpropane-2-sulfinyl)methyl]aniline
• IUPAC Traditional name: 3-[(2-methylpropane-2-sulfinyl)methyl]aniline
• Synonyms: 3-[(2-methylpropane-2-sulfinyl)methyl]aniline

Database IDs

• MDL Number: MFCD14650761
• PubChem SID: 164331615
• PubChem CID: 54593822

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1273739
• LogD (pH = 7.4): 1.1501004
• Log P: 1.150398
• Molar Refractivity: 63.7328 cm^3
• Polarizability: 24.292576 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.4

Product Information

• Purity: 95%