1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

C11H10BrF2NOS — CID 168671293

IUPAC1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H10BrF2NOS/c12-7-2-9(14)10(3-8(7)13)15-4-6(5-17)1-11(15)16/h2-3,6,17H,1,4-5H2
InChIKeyZKJMYNLTGCNCQI-UHFFFAOYSA-N
MW322.17 g/mol
LogP3.01
Rot. Bonds2

About 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one

1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (PubChem CID 168671293) has the molecular formula C11H10BrF2NOS and a molecular weight of 322.17 g/mol. Its IUPAC name is 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
PubChem CID168671293
Molecular FormulaC11H10BrF2NOS
Molecular Weight322.17 g/mol
Exact Mass320.96
IUPAC Name1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
SMILESO=C1CC(CS)CN1c1cc(F)c(Br)cc1F
InChIInChI=1S/C11H10BrF2NOS/c12-7-2-9(14)10(3-8(7)13)15-4-6(5-17)1-11(15)16/h2-3,6,17H,1,4-5H2
InChIKeyZKJMYNLTGCNCQI-UHFFFAOYSA-N
XLogP3.01
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.17
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-amino-5-bromo-4-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671324
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
1-(2,4-dichloro-5-fluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671264
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(4-bromo-2,5-difluorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 168697577
4-(aminomethyl)-1-(4-bromo-2-fluoro-5-methylphenyl)pyrrolidin-2-one
CID 168659759
1-[2-fluoro-4-(trifluoromethyl)phenyl]-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671674
1-(4-bromo-2-hydroxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168671653
1-(2-bromo-5-methylphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670432
[1-(2-amino-4-bromo-5-fluorophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682321
1-(3,5-difluoro-2-methoxyphenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168670121
[5-oxo-1-(2,4,5-trifluorophenyl)pyrrolidin-3-yl]methanesulfonyl chloride
CID 168673907

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one (CID 168671293) is 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is O=C1CC(CS)CN1c1cc(F)c(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
The InChIKey is ZKJMYNLTGCNCQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrF2NOS/c12-7-2-9(14)10(3-8(7)13)15-4-6(5-17)1-11(15)16/h2-3,6,17H,1,4-5H2.
What are the key properties of 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one?
1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one has a molecular weight of 322.17 g/mol, XLogP of 3.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one is sourced from PubChem (CID 168671293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).