1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one

C10H10BrFN2OS — CID 168710452

IUPAC1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one
SMILESNc1c(Br)cc(F)cc1N1CC(S)CC1=O
InChIInChI=1S/C10H10BrFN2OS/c11-7-1-5(12)2-8(10(7)13)14-4-6(16)3-9(14)15/h1-2,6,16H,3-4,13H2
InChIKeyYAROBWDEMMXAJV-UHFFFAOYSA-N
MW305.17 g/mol
LogP2.21
Rot. Bonds1

About 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one

1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one (PubChem CID 168710452) has the molecular formula C10H10BrFN2OS and a molecular weight of 305.17 g/mol. Its IUPAC name is 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one
PubChem CID168710452
Molecular FormulaC10H10BrFN2OS
Molecular Weight305.17 g/mol
Exact Mass303.97
IUPAC Name1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one
SMILESNc1c(Br)cc(F)cc1N1CC(S)CC1=O
InChIInChI=1S/C10H10BrFN2OS/c11-7-1-5(12)2-8(10(7)13)14-4-6(16)3-9(14)15/h1-2,6,16H,3-4,13H2
InChIKeyYAROBWDEMMXAJV-UHFFFAOYSA-N
XLogP2.21
TPSA46.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.17
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'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
1-(2-bromo-4-fluoro-6-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168709024
1-(4-bromo-2,3-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710062
1-(4-bromo-2,6-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709708
1-(4-fluoro-2-iodophenyl)-4-sulfanylpyrrolidin-2-one
CID 168710105
1-(2-bromo-4-methylphenyl)-4-sulfanylpyrrolidin-2-one
CID 168708828
1-(2-chloro-4,5-difluorophenyl)-4-sulfanylpyrrolidin-2-one
CID 168709794
1-(2-amino-3,5-difluorophenyl)-4-(sulfanylmethyl)pyrrolidin-2-one
CID 168672056
ethyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708231
methyl 3-bromo-4-(2-oxo-4-sulfanylpyrrolidin-1-yl)benzoate
CID 168708420
1-(2,6-dibromo-4-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710389
4-sulfanyl-1-(2,3,5,6-tetrafluorophenyl)pyrrolidin-2-one
CID 168709690

Frequently Asked Questions

What is the IUPAC name of 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one?
The IUPAC name of 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one (CID 168710452) is 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one.
What is the SMILES notation for 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one?
The canonical SMILES for 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one is Nc1c(Br)cc(F)cc1N1CC(S)CC1=O.
What is the InChIKey of 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one?
The InChIKey is YAROBWDEMMXAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrFN2OS/c11-7-1-5(12)2-8(10(7)13)14-4-6(16)3-9(14)15/h1-2,6,16H,3-4,13H2.
What are the key properties of 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one?
1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one has a molecular weight of 305.17 g/mol, XLogP of 2.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-3-bromo-5-fluorophenyl)-4-sulfanylpyrrolidin-2-one is sourced from PubChem (CID 168710452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).