4-(tert-butylsulfanyl)-2-methylaniline

• ChemBase ID: 267911
• Molecular Formular: C11H17NS
• Molecular Mass: 195.32438
• Monoisotopic Mass: 195.10817055
• SMILES: c1(c(ccc(SC(C)(C)C)c1)N)C
• Canonical SMILES: Nc1ccc(cc1C)SC(C)(C)C
• InChI: InChI=1S/C11H17NS/c1-8-7-9(5-6-10(8)12)13-11(2,3)4/h5-7H,12H2,1-4H3
• InChIKey: CSPFOQLVTBPZLH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(tert-butylsulfanyl)-2-methylaniline
• IUPAC Traditional name: 4-(tert-butylsulfanyl)-2-methylaniline
• Synonyms: 4-(tert-butylsulfanyl)-2-methylaniline

Database IDs

• MDL Number: MFCD12169280
• PubChem SID: 164323821
• PubChem CID: 43436459

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.99527
• LogD (pH = 7.4): 3.0281482
• Log P: 3.0285842
• Molar Refractivity: 62.5117 cm^3
• Polarizability: 23.67183 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69 - 71°C
• Hydrophobicity(logP): 3.16

Product Information

• Purity: 95%