3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole

C13H14FNOS — CID 10610768

IUPAC3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole
SMILESCCOc1ccn(-c2cccc(F)c2)c1SC
InChIInChI=1S/C13H14FNOS/c1-3-16-12-7-8-15(13(12)17-2)11-6-4-5-10(14)9-11/h4-9H,3H2,1-2H3
InChIKeyPGDZBQXMLNNZPW-UHFFFAOYSA-N
MW251.33 g/mol
LogP3.74
Rot. Bonds4

About 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole

3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole (PubChem CID 10610768) has the molecular formula C13H14FNOS and a molecular weight of 251.33 g/mol. Its IUPAC name is 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole.

Molecular Properties

Compound Name3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole
PubChem CID10610768
Molecular FormulaC13H14FNOS
Molecular Weight251.33 g/mol
Exact Mass251.08
IUPAC Name3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole
SMILESCCOc1ccn(-c2cccc(F)c2)c1SC
InChIInChI=1S/C13H14FNOS/c1-3-16-12-7-8-15(13(12)17-2)11-6-4-5-10(14)9-11/h4-9H,3H2,1-2H3
InChIKeyPGDZBQXMLNNZPW-UHFFFAOYSA-N
XLogP3.74
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole?
The IUPAC name of 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole (CID 10610768) is 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole.
What is the SMILES notation for 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole?
The canonical SMILES for 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole is CCOc1ccn(-c2cccc(F)c2)c1SC.
What is the InChIKey of 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole?
The InChIKey is PGDZBQXMLNNZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FNOS/c1-3-16-12-7-8-15(13(12)17-2)11-6-4-5-10(14)9-11/h4-9H,3H2,1-2H3.
What are the key properties of 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole?
3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole has a molecular weight of 251.33 g/mol, XLogP of 3.74, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethoxy-1-(3-fluorophenyl)-2-methylsulfanylpyrrole is sourced from PubChem (CID 10610768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).