2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione

C13H11NO2S — CID 143478866

IUPAC2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/C=C\S
InChIInChI=1S/C13H11NO2S/c15-12-10-6-2-3-7-11(10)13(16)14(12)8-4-1-5-9-17/h1-7,9,17H,8H2/b4-1+,9-5-
InChIKeyLHVDWDNXEMLQMF-YGLQZHNYSA-N
MW245.30 g/mol
LogP2.28
Rot. Bonds3

About 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione

2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione (PubChem CID 143478866) has the molecular formula C13H11NO2S and a molecular weight of 245.30 g/mol. Its IUPAC name is 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione.

Molecular Properties

Compound Name2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione
PubChem CID143478866
Molecular FormulaC13H11NO2S
Molecular Weight245.30 g/mol
Exact Mass245.05
IUPAC Name2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione
SMILESO=C1c2ccccc2C(=O)N1C/C=C/C=C\S
InChIInChI=1S/C13H11NO2S/c15-12-10-6-2-3-7-11(10)13(16)14(12)8-4-1-5-9-17/h1-7,9,17H,8H2/b4-1+,9-5-
InChIKeyLHVDWDNXEMLQMF-YGLQZHNYSA-N
XLogP2.28
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.30
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione with MolForge

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Related Compounds

2-[(E)-4-aminobut-2-enyl]isoindole-1,3-dione
CID 71285690
2-[(2E,4E)-5-(furan-2-yl)penta-2,4-dienyl]isoindole-1,3-dione
CID 14395653
ethane;2-[(E)-pent-2-enyl]isoindole-1,3-dione
CID 142125300
2-[4-(methylamino)but-2-enyl]isoindole-1,3-dione
CID 123904832
2-[(E)-3-thiophen-2-ylprop-2-enyl]isoindole-1,3-dione
CID 15579968
2-[(E)-3-(4-fluorophenyl)prop-2-enyl]isoindole-1,3-dione
CID 23047146
2-[22-(1,3-dioxoisoindol-2-yl)docosa-10,12-dienyl]isoindole-1,3-dione
CID 142691970
2-[(2Z,4E)-4-(1,3-dioxoisoindol-2-yl)hexa-2,4-dienyl]isoindole-1,3-dione;ethene
CID 143563260
2-[(E)-4-phenylmethoxybut-2-enyl]isoindole-1,3-dione
CID 139959561
(Z)-7-(1,3-dioxoisoindol-2-yl)hept-5-enoic acid
CID 67946768
2-[(E)-3-(5-methylfuran-2-yl)prop-2-enyl]isoindole-1,3-dione
CID 102314031
2-[(E)-3-(2-nitrophenyl)prop-2-enyl]isoindole-1,3-dione
CID 15736812

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione?
The IUPAC name of 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione (CID 143478866) is 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione.
What is the SMILES notation for 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione?
The canonical SMILES for 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione is O=C1c2ccccc2C(=O)N1C/C=C/C=C\S.
What is the InChIKey of 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione?
The InChIKey is LHVDWDNXEMLQMF-YGLQZHNYSA-N. The full InChI is InChI=1S/C13H11NO2S/c15-12-10-6-2-3-7-11(10)13(16)14(12)8-4-1-5-9-17/h1-7,9,17H,8H2/b4-1+,9-5-.
What are the key properties of 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione?
2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione has a molecular weight of 245.30 g/mol, XLogP of 2.28, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2E,4Z)-5-sulfanylpenta-2,4-dienyl]isoindole-1,3-dione is sourced from PubChem (CID 143478866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).