3-(methanesulfinylmethyl)aniline

• ChemBase ID: 275514
• Molecular Formular: C8H11NOS
• Molecular Mass: 169.24404
• Monoisotopic Mass: 169.05613498
• SMILES: S(=O)(Cc1cc(N)ccc1)C
• Canonical SMILES: CS(=O)Cc1cccc(c1)N
• InChI: InChI=1S/C8H11NOS/c1-11(10)6-7-3-2-4-8(9)5-7/h2-5H,6,9H2,1H3
• InChIKey: DGNXUJQUNDWVAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(methanesulfinylmethyl)aniline
• IUPAC Traditional name: 3-(methanesulfinylmethyl)aniline
• Synonyms: 3-(methanesulfinylmethyl)aniline

Database IDs

• MDL Number: MFCD14650766
• PubChem SID: 164331424
• PubChem CID: 54593710

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.3795088
• LogD (pH = 7.4): -0.36037877
• Log P: -0.36012927
• Molar Refractivity: 50.0106 cm^3
• Polarizability: 18.762291 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.837

Product Information

• Purity: 95%