2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione

C13H11NO4S — CID 11119379

IUPAC2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione
SMILESCC(=O)/C(SN1C(=O)c2ccccc2C1=O)=C(/C)O
InChIInChI=1S/C13H11NO4S/c1-7(15)11(8(2)16)19-14-12(17)9-5-3-4-6-10(9)13(14)18/h3-6,15H,1-2H3/b11-7+
InChIKeyKRORARDSXBTXDE-YRNVUSSQSA-N
MW277.30 g/mol
LogP2.31
Rot. Bonds3

About 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione

2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione (PubChem CID 11119379) has the molecular formula C13H11NO4S and a molecular weight of 277.30 g/mol. Its IUPAC name is 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione.

Molecular Properties

Compound Name2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione
PubChem CID11119379
Molecular FormulaC13H11NO4S
Molecular Weight277.30 g/mol
Exact Mass277.04
IUPAC Name2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione
SMILESCC(=O)/C(SN1C(=O)c2ccccc2C1=O)=C(/C)O
InChIInChI=1S/C13H11NO4S/c1-7(15)11(8(2)16)19-14-12(17)9-5-3-4-6-10(9)13(14)18/h3-6,15H,1-2H3/b11-7+
InChIKeyKRORARDSXBTXDE-YRNVUSSQSA-N
XLogP2.31
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.30
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl (E)-2-(1,3-dioxoisoindol-2-yl)sulfanyl-3-hydroxybut-2-enoate
CID 102396775
methyl (1,3-dioxoisoindol-2-yl)sulfanylformate
CID 13367326
2-phenacylsulfanylisoindole-1,3-dione
CID 10935370
N-[2-(1,3-dioxoisoindol-2-yl)sulfanylethyl]acetamide
CID 555050
2-[(E)-1-chloro-1-thiophen-2-ylprop-1-en-2-yl]sulfanylisoindole-1,3-dione
CID 135076902
S-(3-oxo-1H-isoindol-2-yl) ethanethioate
CID 139483409
biphenylene;propan-2-one
CID 174440223
(1,3-dioxoisoindol-2-yl)-methylcarbamic acid
CID 70639006
2-(3-oxobutan-2-yl)isoindole-1,3-dione
CID 12910747
2-(2-hydroxyphenyl)sulfanylisoindole-1,3-dione
CID 164576199
2-hydroxyisoindole-1,3-dione
CID 66775726
carbanide;2-(2-oxopropyl)isoindole-1,3-dione;tungsten
CID 158979735

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione?
The IUPAC name of 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione (CID 11119379) is 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione.
What is the SMILES notation for 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione?
The canonical SMILES for 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione is CC(=O)/C(SN1C(=O)c2ccccc2C1=O)=C(/C)O.
What is the InChIKey of 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione?
The InChIKey is KRORARDSXBTXDE-YRNVUSSQSA-N. The full InChI is InChI=1S/C13H11NO4S/c1-7(15)11(8(2)16)19-14-12(17)9-5-3-4-6-10(9)13(14)18/h3-6,15H,1-2H3/b11-7+.
What are the key properties of 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione?
2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione has a molecular weight of 277.30 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-2-hydroxy-4-oxopent-2-en-3-yl]sulfanylisoindole-1,3-dione is sourced from PubChem (CID 11119379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).