1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one

C10H8BrF2NOS — CID 168710062

IUPAC1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc(Br)c(F)c1F
InChIInChI=1S/C10H8BrF2NOS/c11-6-1-2-7(10(13)9(6)12)14-4-5(16)3-8(14)15/h1-2,5,16H,3-4H2
InChIKeyJRCWPLSDWTWMNY-UHFFFAOYSA-N
MW308.15 g/mol
LogP2.76
Rot. Bonds1

About 1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one

1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168710062) has the molecular formula C10H8BrF2NOS and a molecular weight of 308.15 g/mol. Its IUPAC name is 1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168710062
Molecular FormulaC10H8BrF2NOS
Molecular Weight308.15 g/mol
Exact Mass306.95
IUPAC Name1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one
SMILESO=C1CC(S)CN1c1ccc(Br)c(F)c1F
InChIInChI=1S/C10H8BrF2NOS/c11-6-1-2-7(10(13)9(6)12)14-4-5(16)3-8(14)15/h1-2,5,16H,3-4H2
InChIKeyJRCWPLSDWTWMNY-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': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710452
1-(4-fluoro-2-iodophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710105
1-(2-amino-5-bromo-3-fluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710377
1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709708
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
4-sulfanyl-1-(2,3,5,6-tetrafluorophenyl)pyrrolidin-2-one
CID 168709690
1-(4-bromo-3-chloro-2-fluorophenyl)-4-(bromomethyl)pyrrolidin-2-one
CID 168505656
1-(5-bromoquinoxalin-6-yl)-4-sulfanylpyrrolidin-2-one
CID 168710141
1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709794
1-(2-chloro-6-methyl-3-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168708954
1-(2-chlorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710154

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one (CID 168710062) is 1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one is O=C1CC(S)CN1c1ccc(Br)c(F)c1F.
What is the InChIKey of 1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is JRCWPLSDWTWMNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrF2NOS/c11-6-1-2-7(10(13)9(6)12)14-4-5(16)3-8(14)15/h1-2,5,16H,3-4H2.
What are the key properties of 1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one?
1-(4-bromo-2,3-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-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).