S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C13H12BrClN2O4S — CID 168668029

IUPACS-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2c(Cl)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H12BrClN2O4S/c1-7(18)22-6-8-2-12(19)16(5-8)13-10(15)3-9(14)4-11(13)17(20)21/h3-4,8H,2,5-6H2,1H3
InChIKeyDIRBZCBIEAZARH-UHFFFAOYSA-N
MW407.67 g/mol
LogP3.64
Rot. Bonds4

About S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668029) has the molecular formula C13H12BrClN2O4S and a molecular weight of 407.67 g/mol. Its IUPAC name is S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668029
Molecular FormulaC13H12BrClN2O4S
Molecular Weight407.67 g/mol
Exact Mass405.94
IUPAC NameS-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2c(Cl)cc(Br)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H12BrClN2O4S/c1-7(18)22-6-8-2-12(19)16(5-8)13-10(15)3-9(14)4-11(13)17(20)21/h3-4,8H,2,5-6H2,1H3
InChIKeyDIRBZCBIEAZARH-UHFFFAOYSA-N
XLogP3.64
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.67
LogP ≤ 53.64
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-chloro-3-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668202
[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682354
S-[[1-(2-bromo-4,6-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667942
S-[[1-(2-chloro-3-fluoro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668040
S-[[1-(4-bromo-5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168666801
1-(4-bromo-2-chloro-6-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502036
S-[[1-(3-bromo-4-chlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668139
S-[[1-(4-nitro-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168669044
S-[[1-(2,4-dichlorophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668360
3-bromo-4-[4-(hydroxymethyl)-2-oxopyrrolidin-1-yl]-5-nitrobenzoic acid
CID 168663401
S-[[5-oxo-1-(2,3,4,5,6-pentafluorophenyl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168667957
S-[[1-(4-bromo-2-methylphenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667058

Frequently Asked Questions

What is the IUPAC name of S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668029) is S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2c(Cl)cc(Br)cc2[N+](=O)[O-])C1.
What is the InChIKey of S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is DIRBZCBIEAZARH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClN2O4S/c1-7(18)22-6-8-2-12(19)16(5-8)13-10(15)3-9(14)4-11(13)17(20)21/h3-4,8H,2,5-6H2,1H3.
What are the key properties of S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 407.67 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(4-bromo-2-chloro-6-nitrophenyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).