2-[(thiophen-3-ylmethyl)sulfanyl]aniline

• ChemBase ID: 78221
• Molecular Formular: C11H11NS2
• Molecular Mass: 221.34174
• Monoisotopic Mass: 221.03329136
• SMILES: s1cc(cc1)CSc1c(cccc1)N
• Canonical SMILES: Nc1ccccc1SCc1ccsc1
• InChI: InChI=1S/C11H11NS2/c12-10-3-1-2-4-11(10)14-8-9-5-6-13-7-9/h1-7H,8,12H2
• InChIKey: QUGTZMZGSFXNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(thiophen-3-ylmethyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[(thiophen-3-ylmethyl)sulfanyl]aniline
• Synonyms: 2-[(Thien-3-ylmethyl)thio]aniline

Database IDs

• CAS Number: 114461-58-4
• MDL Number: MFCD07690487
• PubChem SID: 162104455
• PubChem CID: 7064089

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 3.169613
• LogD (pH = 7.4): 3.1736228
• Log P: 3.173674
• Molar Refractivity: 65.2849 cm^3
• Polarizability: 24.59809 Å^3
• Polar Surface Area: 26.02 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.688

Product Information

• Purity: 95%