3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline

C11H10FNOS — CID 28979196

IUPAC3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ccco2)c(F)c1
InChIInChI=1S/C11H10FNOS/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h1-6H,7,13H2
InChIKeyDTEDBBGJIFUAPI-UHFFFAOYSA-N
MW223.27 g/mol
LogP3.29
Rot. Bonds3

About 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline

3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline (PubChem CID 28979196) has the molecular formula C11H10FNOS and a molecular weight of 223.27 g/mol. Its IUPAC name is 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline.

Molecular Properties

Compound Name3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline
PubChem CID28979196
Molecular FormulaC11H10FNOS
Molecular Weight223.27 g/mol
Exact Mass223.05
IUPAC Name3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline
SMILESNc1ccc(SCc2ccco2)c(F)c1
InChIInChI=1S/C11H10FNOS/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h1-6H,7,13H2
InChIKeyDTEDBBGJIFUAPI-UHFFFAOYSA-N
XLogP3.29
TPSA39.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline?
The IUPAC name of 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline (CID 28979196) is 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline.
What is the SMILES notation for 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline?
The canonical SMILES for 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline is Nc1ccc(SCc2ccco2)c(F)c1.
What is the InChIKey of 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline?
The InChIKey is DTEDBBGJIFUAPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10FNOS/c12-10-6-8(13)3-4-11(10)15-7-9-2-1-5-14-9/h1-6H,7,13H2.
What are the key properties of 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline?
3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline has a molecular weight of 223.27 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-(furan-2-ylmethylsulfanyl)aniline is sourced from PubChem (CID 28979196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).