2-methyl-3-[(propan-2-ylsulfanyl)methyl]aniline

• ChemBase ID: 279476
• Molecular Formular: C11H17NS
• Molecular Mass: 195.32438
• Monoisotopic Mass: 195.10817055
• SMILES: c1(c(CSC(C)C)cccc1N)C
• Canonical SMILES: CC(SCc1cccc(c1C)N)C
• InChI: InChI=1S/C11H17NS/c1-8(2)13-7-10-5-4-6-11(12)9(10)3/h4-6,8H,7,12H2,1-3H3
• InChIKey: ZMHDEGPQOFBTNS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-3-[(propan-2-ylsulfanyl)methyl]aniline
• IUPAC Traditional name: 3-[(isopropylsulfanyl)methyl]-2-methylaniline
• Synonyms: 2-methyl-3-[(propan-2-ylsulfanyl)methyl]aniline

Database IDs

• MDL Number: MFCD12801197
• PubChem SID: 164335386
• PubChem CID: 54595300

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.070343
• LogD (pH = 7.4): 3.094283
• Log P: 3.094597
• Molar Refractivity: 62.5609 cm^3
• Polarizability: 23.69278 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.9

Product Information

• Purity: 95%