S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

C12H12BrIN2O2S — CID 168668285

IUPACS-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(I)c(Br)n2)C1
InChIInChI=1S/C12H12BrIN2O2S/c1-7(17)19-6-8-4-11(18)16(5-8)10-3-2-9(14)12(13)15-10/h2-3,8H,4-6H2,1H3
InChIKeyKMKUGNFXJJJMSN-UHFFFAOYSA-N
MW455.12 g/mol
LogP3.08
Rot. Bonds3

About S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate

S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (PubChem CID 168668285) has the molecular formula C12H12BrIN2O2S and a molecular weight of 455.12 g/mol. Its IUPAC name is S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.

Molecular Properties

Compound NameS-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
PubChem CID168668285
Molecular FormulaC12H12BrIN2O2S
Molecular Weight455.12 g/mol
Exact Mass453.88
IUPAC NameS-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
SMILESCC(=O)SCC1CC(=O)N(c2ccc(I)c(Br)n2)C1
InChIInChI=1S/C12H12BrIN2O2S/c1-7(17)19-6-8-4-11(18)16(5-8)10-3-2-9(14)12(13)15-10/h2-3,8H,4-6H2,1H3
InChIKeyKMKUGNFXJJJMSN-UHFFFAOYSA-N
XLogP3.08
TPSA50.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.12
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-[[1-(5-iodo-6-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667212
6-[4-(acetylsulfanylmethyl)-2-oxopyrrolidin-1-yl]-3-bromopyridine-2-carboxylic acid
CID 168668287
S-[[1-(6-chloro-5-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667336
S-[[5-oxo-1-(7-oxo-8H-1,8-naphthyridin-2-yl)pyrrolidin-3-yl]methyl] ethanethioate
CID 168668754
1-(6-bromo-5-iodo-2-pyridinyl)-4-sulfanylpyrrolidin-2-one
CID 168710016
S-[[1-(4-amino-6-bromo-5-cyano-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668057
S-[[1-(6-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668273
S-[[1-(5-bromo-4-methyl-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667046
S-[[1-(5-methylpyrazin-2-yl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667216
4-(hydroxymethyl)-1-(5-iodo-6-methyl-2-pyridinyl)pyrrolidin-2-one
CID 168662716
S-[[1-[4-(aminomethyl)-2-pyridinyl]-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168667798
S-[[1-(4-bromo-3-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate
CID 168668471

Frequently Asked Questions

What is the IUPAC name of S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The IUPAC name of S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate (CID 168668285) is S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate.
What is the SMILES notation for S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The canonical SMILES for S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is CC(=O)SCC1CC(=O)N(c2ccc(I)c(Br)n2)C1.
What is the InChIKey of S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
The InChIKey is KMKUGNFXJJJMSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrIN2O2S/c1-7(17)19-6-8-4-11(18)16(5-8)10-3-2-9(14)12(13)15-10/h2-3,8H,4-6H2,1H3.
What are the key properties of S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate?
S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate has a molecular weight of 455.12 g/mol, XLogP of 3.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[[1-(6-bromo-5-iodo-2-pyridinyl)-5-oxopyrrolidin-3-yl]methyl] ethanethioate is sourced from PubChem (CID 168668285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).