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

C12H10ClIN2O4S — CID 168706427

IUPACS-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H10ClIN2O4S/c1-6(17)21-7-2-12(18)15(5-7)10-3-8(13)9(14)4-11(10)16(19)20/h3-4,7H,2,5H2,1H3
InChIKeyCWFHIEMPVDPQSC-UHFFFAOYSA-N
MW440.65 g/mol
LogP3.24
Rot. Bonds3

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

S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706427) has the molecular formula C12H10ClIN2O4S and a molecular weight of 440.65 g/mol. Its IUPAC name is S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706427
Molecular FormulaC12H10ClIN2O4S
Molecular Weight440.65 g/mol
Exact Mass439.91
IUPAC NameS-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2cc(Cl)c(I)cc2[N+](=O)[O-])C1
InChIInChI=1S/C12H10ClIN2O4S/c1-6(17)21-7-2-12(18)15(5-7)10-3-8(13)9(14)4-11(10)16(19)20/h3-4,7H,2,5H2,1H3
InChIKeyCWFHIEMPVDPQSC-UHFFFAOYSA-N
XLogP3.24
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 53.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'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-(2,5-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705727
1-(5-chloro-4-iodo-2-nitrophenyl)-4-ethynylpyrrolidin-2-one
CID 168502029
4-(bromomethyl)-1-(5-chloro-4-iodo-2-nitrophenyl)pyrrolidin-2-one
CID 168505350
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239
S-[1-(3-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706578
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(4-methyl-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705583
[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl]methanesulfonamide
CID 168682347
S-[1-(4-bromo-3-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706605
S-[1-(2,6-dimethyl-4-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705730
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-3-chlorobenzoic acid
CID 168706756
S-[1-(2-amino-3,5-dichlorophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707102

Frequently Asked Questions

What is the IUPAC name of S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706427) is S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2cc(Cl)c(I)cc2[N+](=O)[O-])C1.
What is the InChIKey of S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is CWFHIEMPVDPQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClIN2O4S/c1-6(17)21-7-2-12(18)15(5-7)10-3-8(13)9(14)4-11(10)16(19)20/h3-4,7H,2,5H2,1H3.
What are the key properties of S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 440.65 g/mol, XLogP of 3.24, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5-chloro-4-iodo-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).