2-(propan-2-ylsulfanyl)aniline

• ChemBase ID: 238494
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: S(c1c(N)cccc1)C(C)C
• Canonical SMILES: CC(Sc1ccccc1N)C
• InChI: InChI=1S/C9H13NS/c1-7(2)11-9-6-4-3-5-8(9)10/h3-7H,10H2,1-2H3
• InChIKey: BZPPEJDGWPFYAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propan-2-ylsulfanyl)aniline
• IUPAC Traditional name: 2-(isopropylsulfanyl)aniline
• Synonyms: 2-(isopropylthio)aniline; 2-(propan-2-ylsulfanyl)aniline

Database IDs

• CAS Number: 6397-33-7
• MDL Number: MFCD08691961
• PubChem SID: 164294404
• PubChem CID: 13852720

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.332403
• LogD (pH = 7.4): 2.3382885
• Log P: 2.3383641
• Molar Refractivity: 52.7831 cm^3
• Polarizability: 20.063356 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.312

Product Information

• Purity: 95%