1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one

C10H8BrF2NOS — CID 168709708

IUPAC1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H8BrF2NOS/c11-5-1-7(12)10(8(13)2-5)14-4-6(16)3-9(14)15/h1-2,6,16H,3-4H2
InChIKeyDSLAXQQSGWMXFB-UHFFFAOYSA-N
MW308.15 g/mol
LogP2.76
Rot. Bonds1

About 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one

1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168709708) has the molecular formula C10H8BrF2NOS and a molecular weight of 308.15 g/mol. Its IUPAC name is 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168709708
Molecular FormulaC10H8BrF2NOS
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1c(F)cc(Br)cc1F
InChIInChI=1S/C10H8BrF2NOS/c11-5-1-7(12)10(8(13)2-5)14-4-6(16)3-9(14)15/h1-2,6,16H,3-4H2
InChIKeyDSLAXQQSGWMXFB-UHFFFAOYSA-N
XLogP2.76
TPSA20.31 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.15
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(2-amino-5-bromo-3-fluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710377
4-sulfanyl-1-(2,3,5,6-tetrafluorophenyl)pyrrolidin-2-one
CID 168709690
1-(2-bromo-4-fluoro-6-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709024
S-[1-(4-bromo-2,6-difluorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706382
1-(2-amino-4-bromo-6-fluorophenyl)-4-(aminomethyl)pyrrolidin-2-one
CID 168661085
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709794
1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710452
1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710062
4-(sulfanylmethyl)-1-(2,4,6-trifluorophenyl)pyrrolidin-2-one
CID 168671314
1-(4-bromo-2-fluoro-6-nitrophenyl)-4-ethenylpyrrolidin-2-one
CID 168685676
1-[2-bromo-6-chloro-4-(trifluoromethoxy)phenyl]-4-sulfanylpyrrolidin-2-one
CID 168709677

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one (CID 168709708) is 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1c(F)cc(Br)cc1F.
What is the InChIKey of 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is DSLAXQQSGWMXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NOS/c11-5-1-7(12)10(8(13)2-5)14-4-6(16)3-9(14)15/h1-2,6,16H,3-4H2.
What are the key properties of 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 308.15 g/mol, XLogP of 2.76, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168709708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).