3-chloro-2-(propan-2-ylsulfanyl)aniline

• ChemBase ID: 73910
• Molecular Formular: C9H12ClNS
• Molecular Mass: 201.71628
• Monoisotopic Mass: 201.03789807
• SMILES: Nc1c(c(ccc1)Cl)SC(C)C
• Canonical SMILES: CC(Sc1c(N)cccc1Cl)C
• InChI: InChI=1S/C9H12ClNS/c1-6(2)12-9-7(10)4-3-5-8(9)11/h3-6H,11H2,1-2H3
• InChIKey: HJYRCWDQTVQNJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-chloro-2-(propan-2-ylsulfanyl)aniline
• IUPAC Traditional name: 3-chloro-2-(isopropylsulfanyl)aniline
• Synonyms: 3-chloro-2-(propan-2-ylsulfanyl)aniline; 3-Chloro-2-(isopropylthio)aniline

Database IDs

• MDL Number: MFCD00831111
• PubChem SID: 162038829
• PubChem CID: 2735747

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.941312
• LogD (pH = 7.4): 2.942395
• Log P: 2.9424088
• Molar Refractivity: 57.5879 cm^3
• Polarizability: 21.913465 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.322

Product Information

• Purity: 95%