2-[(2-amino-5-ethylphenyl)disulfanyl]-4-ethylaniline

• ChemBase ID: 35502
• Molecular Formular: C16H20N2S2
• Molecular Mass: 304.4734
• Monoisotopic Mass: 304.10679065
• SMILES: c1(SSc2c(ccc(c2)CC)N)c(ccc(c1)CC)N
• Canonical SMILES: CCc1ccc(c(c1)SSc1cc(CC)ccc1N)N
• InChI: InChI=1S/C16H20N2S2/c1-3-11-5-7-13(17)15(9-11)19-20-16-10-12(4-2)6-8-14(16)18/h5-10H,3-4,17-18H2,1-2H3
• InChIKey: YSCMDXQRKZBZFR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-amino-5-ethylphenyl)disulfanyl]-4-ethylaniline
• IUPAC Traditional name: 2-[(2-amino-5-ethylphenyl)disulfanyl]-4-ethylaniline
• Synonyms: 2-[(2-Amino-5-ethylphenyl)dithio]-4-ethylaniline

Database IDs

• MDL Number: MFCD12027301
• PubChem SID: 160998809
• PubChem CID: 25219698

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 4.8254952
• LogD (pH = 7.4): 4.8317924
• Log P: 4.831873
• Molar Refractivity: 91.1454 cm^3
• Polarizability: 35.55001 Å^3
• Polar Surface Area: 52.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false