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

C13H14INO3S — CID 168705267

IUPACS-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(I)cc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C13H14INO3S/c1-8(16)19-10-6-13(17)15(7-10)11-5-9(14)3-4-12(11)18-2/h3-5,10H,6-7H2,1-2H3
InChIKeyVIESSBRKOHXSRG-UHFFFAOYSA-N
MW391.23 g/mol
LogP2.68
Rot. Bonds3

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

S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (PubChem CID 168705267) has the molecular formula C13H14INO3S and a molecular weight of 391.23 g/mol. Its IUPAC name is S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.

Molecular Properties

Compound NameS-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
PubChem CID168705267
Molecular FormulaC13H14INO3S
Molecular Weight391.23 g/mol
Exact Mass390.97
IUPAC NameS-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
SMILESCOc1ccc(I)cc1N1CC(SC(C)=O)CC1=O
InChIInChI=1S/C13H14INO3S/c1-8(16)19-10-6-13(17)15(7-10)11-5-9(14)3-4-12(11)18-2/h3-5,10H,6-7H2,1-2H3
InChIKeyVIESSBRKOHXSRG-UHFFFAOYSA-N
XLogP2.68
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.23
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

S-[1-(2-amino-5-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706789
S-[1-(2-chloro-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706787
S-[1-(2-bromo-4-iodophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168706785
S-[1-(4-bromo-5-fluoro-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705190
S-[1-(5-chloro-2-methoxy-4-methylphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705462
S-[1-(2-fluoro-3-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705286
S-[1-(2-chloro-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705228
S-[1-(3-bromo-4-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705268
3-(4-acetylsulfanyl-2-oxopyrrolidin-1-yl)-4-iodobenzoic acid
CID 168706490
[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl]methanesulfonyl chloride
CID 168673106
S-[1-(2-bromo-6-methoxy-3-pyridinyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705295
S-[1-(5-methoxy-2-nitrophenyl)-5-oxopyrrolidin-3-yl] ethanethioate
CID 168705239

Frequently Asked Questions

What is the IUPAC name of S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The IUPAC name of S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate (CID 168705267) is S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate.
What is the SMILES notation for S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The canonical SMILES for S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is COc1ccc(I)cc1N1CC(SC(C)=O)CC1=O.
What is the InChIKey of S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
The InChIKey is VIESSBRKOHXSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14INO3S/c1-8(16)19-10-6-13(17)15(7-10)11-5-9(14)3-4-12(11)18-2/h3-5,10H,6-7H2,1-2H3.
What are the key properties of S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate?
S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate has a molecular weight of 391.23 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for S-[1-(5-iodo-2-methoxyphenyl)-5-oxopyrrolidin-3-yl] ethanethioate is sourced from PubChem (CID 168705267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).