5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione

C12H10BrNO2S — CID 106674951

IUPAC5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1C/C=C/CS
InChIInChI=1S/C12H10BrNO2S/c13-8-3-4-9-10(7-8)12(16)14(11(9)15)5-1-2-6-17/h1-4,7,17H,5-6H2/b2-1+
InChIKeyOPHWZNHKVKQZCC-OWOJBTEDSA-N
MW312.19 g/mol
LogP2.53
Rot. Bonds3

About 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione

5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione (PubChem CID 106674951) has the molecular formula C12H10BrNO2S and a molecular weight of 312.19 g/mol. Its IUPAC name is 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione.

Molecular Properties

Compound Name5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione
PubChem CID106674951
Molecular FormulaC12H10BrNO2S
Molecular Weight312.19 g/mol
Exact Mass310.96
IUPAC Name5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione
SMILESO=C1c2ccc(Br)cc2C(=O)N1C/C=C/CS
InChIInChI=1S/C12H10BrNO2S/c13-8-3-4-9-10(7-8)12(16)14(11(9)15)5-1-2-6-17/h1-4,7,17H,5-6H2/b2-1+
InChIKeyOPHWZNHKVKQZCC-OWOJBTEDSA-N
XLogP2.53
TPSA37.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.19
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-2-(2-oxopropyl)isoindole-1,3-dione
CID 71186577
5-bromo-2-(3-chloro-2-hydroxypropyl)isoindole-1,3-dione
CID 106674733
5-bromo-2-[2-(sulfanylmethyl)pentyl]isoindole-1,3-dione
CID 106674953
sodium 2-(5-bromo-1,3-dioxoisoindol-2-yl)acetate
CID 19205606
2-[[4-(aminomethyl)phenyl]methyl]-5-bromoisoindole-1,3-dione
CID 79689854
2-(5-bromo-1,3-dioxoisoindol-2-yl)-N-tert-butylacetamide
CID 86978677
3-(5-bromo-1,3-dioxoisoindol-2-yl)-2-methylpropanethioamide
CID 55102527
5-bromo-2-[2-(4-hydroxyphenyl)ethyl]isoindole-1,3-dione
CID 61017162
5-bromo-2-[3-(methylamino)propyl]isoindole-1,3-dione
CID 61351323
2-[(3-amino-5-bromophenyl)methyl]-5-bromoisoindole-1,3-dione
CID 106674540
5-bromo-2-[2-hydroxy-3-(2-methylpropylamino)propyl]isoindole-1,3-dione
CID 106674760
5-bromo-2-[3-(tert-butylamino)-2-methylpropyl]isoindole-1,3-dione
CID 106674831

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione?
The IUPAC name of 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione (CID 106674951) is 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione.
What is the SMILES notation for 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione?
The canonical SMILES for 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione is O=C1c2ccc(Br)cc2C(=O)N1C/C=C/CS.
What is the InChIKey of 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione?
The InChIKey is OPHWZNHKVKQZCC-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H10BrNO2S/c13-8-3-4-9-10(7-8)12(16)14(11(9)15)5-1-2-6-17/h1-4,7,17H,5-6H2/b2-1+.
What are the key properties of 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione?
5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione has a molecular weight of 312.19 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[(E)-4-sulfanylbut-2-enyl]isoindole-1,3-dione is sourced from PubChem (CID 106674951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).