S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

C10H10IN3O2S — CID 168706917

IUPACS-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ncc(I)cn2)C1
InChIInChI=1S/C10H10IN3O2S/c1-6(15)17-8-2-9(16)14(5-8)10-12-3-7(11)4-13-10/h3-4,8H,2,5H2,1H3
InChIKeyDBYFRWWBYRJYKO-UHFFFAOYSA-N
MW363.18 g/mol
LogP1.47
Rot. Bonds2

About S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate

S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168706917) has the molecular formula C10H10IN3O2S and a molecular weight of 363.18 g/mol. Its IUPAC name is S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168706917
Molecular FormulaC10H10IN3O2S
Molecular Weight363.18 g/mol
Exact Mass362.95
IUPAC NameS-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCC(=O)SC1CC(=O)N(c2ncc(I)cn2)C1
InChIInChI=1S/C10H10IN3O2S/c1-6(15)17-8-2-9(16)14(5-8)10-12-3-7(11)4-13-10/h3-4,8H,2,5H2,1H3
InChIKeyDBYFRWWBYRJYKO-UHFFFAOYSA-N
XLogP1.47
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.18
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691970
4-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)pyrimidine-5-carboxylic acid
CID 168706954
S-(5-oxo-1-pyrimidin-5-ylpyrrolidin-3-yl) ethanethioate
CID 168707325
S-[1-(4-methylsulfanyl-1,3,5-triazin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705384
S-[1-(5-bromopyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706952
S-[1-(4-bromopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168707438
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-1H-1,2,4-triazole-5-carboxylic acid
CID 168707361
S-[1-(5,6-dichloropyrimidin-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706955
S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789
S-[1-(1,5-dimethylpyrazol-4-yl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705604
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(5,6-dibromo-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706709

Frequently Asked Questions

What is the IUPAC name of S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168706917) is S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is CC(=O)SC1CC(=O)N(c2ncc(I)cn2)C1.
What is the InChIKey of S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is DBYFRWWBYRJYKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10IN3O2S/c1-6(15)17-8-2-9(16)14(5-8)10-12-3-7(11)4-13-10/h3-4,8H,2,5H2,1H3.
What are the key properties of S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 363.18 g/mol, XLogP of 1.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5-iodopyrimidin-2-yl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168706917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).