1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone

C16H16FNO2S — CID 43303963

IUPAC1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1ccc(F)cc1N
InChIInChI=1S/C16H16FNO2S/c1-11(19)13-4-2-3-5-15(13)20-8-9-21-16-7-6-12(17)10-14(16)18/h2-7,10H,8-9,18H2,1H3
InChIKeyWKHGAEADNOXLPF-UHFFFAOYSA-N
MW305.37 g/mol
LogP3.78
Rot. Bonds6

About 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone

1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone (PubChem CID 43303963) has the molecular formula C16H16FNO2S and a molecular weight of 305.37 g/mol. Its IUPAC name is 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone.

Molecular Properties

Compound Name1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone
PubChem CID43303963
Molecular FormulaC16H16FNO2S
Molecular Weight305.37 g/mol
Exact Mass305.09
IUPAC Name1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone
SMILESCC(=O)c1ccccc1OCCSc1ccc(F)cc1N
InChIInChI=1S/C16H16FNO2S/c1-11(19)13-4-2-3-5-15(13)20-8-9-21-16-7-6-12(17)10-14(16)18/h2-7,10H,8-9,18H2,1H3
InChIKeyWKHGAEADNOXLPF-UHFFFAOYSA-N
XLogP3.78
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 53.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone?
The IUPAC name of 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone (CID 43303963) is 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone.
What is the SMILES notation for 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone?
The canonical SMILES for 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone is CC(=O)c1ccccc1OCCSc1ccc(F)cc1N.
What is the InChIKey of 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone?
The InChIKey is WKHGAEADNOXLPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16FNO2S/c1-11(19)13-4-2-3-5-15(13)20-8-9-21-16-7-6-12(17)10-14(16)18/h2-7,10H,8-9,18H2,1H3.
What are the key properties of 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone?
1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone has a molecular weight of 305.37 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-(2-amino-4-fluorophenyl)sulfanylethoxy]phenyl]ethanone is sourced from PubChem (CID 43303963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).