1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one

C11H8BrClF3NO2S — CID 168709677

IUPAC1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1c(Cl)cc(OC(F)(F)F)cc1Br
InChIInChI=1S/C11H8BrClF3NO2S/c12-7-1-5(19-11(14,15)16)2-8(13)10(7)17-4-6(20)3-9(17)18/h1-2,6,20H,3-4H2
InChIKeyLMTSDFPQIMZBBO-UHFFFAOYSA-N
MW390.61 g/mol
LogP4.04
Rot. Bonds2

About 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one

1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one (PubChem CID 168709677) has the molecular formula C11H8BrClF3NO2S and a molecular weight of 390.61 g/mol. Its IUPAC name is 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
PubChem CID168709677
Molecular FormulaC11H8BrClF3NO2S
Molecular Weight390.61 g/mol
Exact Mass388.91
IUPAC Name1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1c(Cl)cc(OC(F)(F)F)cc1Br
InChIInChI=1S/C11H8BrClF3NO2S/c12-7-1-5(19-11(14,15)16)2-8(13)10(7)17-4-6(20)3-9(17)18/h1-2,6,20H,3-4H2
InChIKeyLMTSDFPQIMZBBO-UHFFFAOYSA-N
XLogP4.04
TPSA29.54 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.61
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one (CID 168709677) is 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1c(Cl)cc(OC(F)(F)F)cc1Br.
What is the InChIKey of 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
The InChIKey is LMTSDFPQIMZBBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8BrClF3NO2S/c12-7-1-5(19-11(14,15)16)2-8(13)10(7)17-4-6(20)3-9(17)18/h1-2,6,20H,3-4H2.
What are the key properties of 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one?
1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one has a molecular weight of 390.61 g/mol, XLogP of 4.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).