4-(tert-butylsulfanyl)aniline

• ChemBase ID: 268595
• Molecular Formular: C10H15NS
• Molecular Mass: 181.2978
• Monoisotopic Mass: 181.09252049
• SMILES: S(C(C)(C)C)c1ccc(N)cc1
• Canonical SMILES: CC(Sc1ccc(cc1)N)(C)C
• InChI: InChI=1S/C10H15NS/c1-10(2,3)12-9-6-4-8(11)5-7-9/h4-7H,11H2,1-3H3
• InChIKey: RIVJAEWJKBJWRF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11136095
• PubChem SID: 164324505
• PubChem CID: 10910177

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.4691377
• LogD (pH = 7.4): 2.5145516
• Log P: 2.5151627
• Molar Refractivity: 57.4705 cm^3
• Polarizability: 21.90555 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 67 - 69°C
• Hydrophobicity(logP): 2.711

Product Information

• Purity: 95%