4-[(furan-2-ylmethyl)sulfanyl]aniline

• ChemBase ID: 34457
• Molecular Formular: C11H11NOS
• Molecular Mass: 205.27614
• Monoisotopic Mass: 205.05613498
• SMILES: c1cc(ccc1N)SCc1occc1
• Canonical SMILES: Nc1ccc(cc1)SCc1ccco1
• InChI: InChI=1S/C11H11NOS/c12-9-3-5-11(6-4-9)14-8-10-2-1-7-13-10/h1-7H,8,12H2
• InChIKey: AZVAAZQIUQJVOG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(furan-2-ylmethyl)sulfanyl]aniline
• IUPAC Traditional name: 4-[(furan-2-ylmethyl)sulfanyl]aniline
• Synonyms: 4-[(2-Furylmethyl)thio]aniline

Database IDs

• CAS Number: 869943-49-7
• MDL Number: MFCD04970973
• PubChem SID: 160997764
• PubChem CID: 16765173

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.2760565
• LogD (pH = 7.4): 2.2972937
• Log P: 2.2975714
• Molar Refractivity: 60.724 cm^3
• Polarizability: 22.807604 Å^3
• Polar Surface Area: 39.16 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false