S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

C12H11BrN2O4S — CID 168706605

IUPACS-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H11BrN2O4S/c1-7(16)20-9-5-12(17)14(6-9)8-2-3-10(13)11(4-8)15(18)19/h2-4,9H,5-6H2,1H3
InChIKeyGYAWUWIXEAXXRM-UHFFFAOYSA-N
MW359.20 g/mol
LogP2.74
Rot. Bonds3

About S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706605) has the molecular formula C12H11BrN2O4S and a molecular weight of 359.20 g/mol. Its IUPAC name is S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706605
Molecular FormulaC12H11BrN2O4S
Molecular Weight359.20 g/mol
Exact Mass357.96
IUPAC NameS-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ccc(Br)c([N+](=O)[O-])c2)C1
InChIInChI=1S/C12H11BrN2O4S/c1-7(16)20-9-5-12(17)14(6-9)8-2-3-10(13)11(4-8)15(18)19/h2-4,9H,5-6H2,1H3
InChIKeyGYAWUWIXEAXXRM-UHFFFAOYSA-N
XLogP2.74
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.20
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705583
S-[1-(3,4-dibromophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706542
1-(4-bromo-3-nitrophenyl)-4-hydroxypyrrolidin-2-one
CID 79767866
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
methyl 5-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-2-bromobenzoate
CID 168705088
4-(bromomethyl)-1-(4-bromo-3-nitrophenyl)pyrrolidin-2-one
CID 168505528
S-[1-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
S-[5-oxo-1-(5,6,7,8-tetrahydronaphthalen-2-yl)pyrrolidin-3-yl] ethanethioate
CID 168707093
S-[1-(2,3-dihydro-1H-inden-5-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707092
S-[1-(3-hydroxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705579
S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706427

Frequently Asked Questions

What is the IUPAC name of S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706605) is S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ccc(Br)c([N+](=O)[O-])c2)C1.
What is the InChIKey of S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is GYAWUWIXEAXXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O4S/c1-7(16)20-9-5-12(17)14(6-9)8-2-3-10(13)11(4-8)15(18)19/h2-4,9H,5-6H2,1H3.
What are the key properties of S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 359.20 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).