2-chloro-5-[(methylsulfanyl)methyl]aniline

• ChemBase ID: 276499
• Molecular Formular: C8H10ClNS
• Molecular Mass: 187.6897
• Monoisotopic Mass: 187.02224801
• SMILES: c1(c(ccc(c1)CSC)Cl)N
• Canonical SMILES: CSCc1ccc(c(c1)N)Cl
• InChI: InChI=1S/C8H10ClNS/c1-11-5-6-2-3-7(9)8(10)4-6/h2-4H,5,10H2,1H3
• InChIKey: NDOJWFPFRAPRIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-5-[(methylsulfanyl)methyl]aniline
• IUPAC Traditional name: 2-chloro-5-[(methylsulfanyl)methyl]aniline
• Synonyms: 2-chloro-5-[(methylsulfanyl)methyl]aniline

Database IDs

• MDL Number: MFCD12823646
• PubChem SID: 164332409
• PubChem CID: 54594216

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.6186402
• LogD (pH = 7.4): 2.6193838
• Log P: 2.6193933
• Molar Refractivity: 53.0587 cm^3
• Polarizability: 20.072481 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.656

Product Information

• Purity: 95%