2-(propylsulfanyl)aniline

• ChemBase ID: 312324
• Molecular Formular: C9H13NS
• Molecular Mass: 167.27122
• Monoisotopic Mass: 167.07687042
• SMILES: c1(c(N)cccc1)SCCC
• Canonical SMILES: CCCSc1ccccc1N
• InChI: InChI=1S/C9H13NS/c1-2-7-11-9-6-4-3-5-8(9)10/h3-6H,2,7,10H2,1H3
• InChIKey: YFHQJDQHIXKPOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(propylsulfanyl)aniline
• IUPAC Traditional name: 2-(propylsulfanyl)aniline
• Synonyms: 2-(propylthio)aniline

Database IDs

• CAS Number: 79792-95-3
• MDL Number: MFCD08691898

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.5418684
• LogD (pH = 7.4): 2.5480106
• Log P: 2.5480895
• Molar Refractivity: 52.8391 cm^3
• Polarizability: 20.062965 Å^3
• Polar Surface Area: 26.02 Å^2