2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one

C18H16N2O2S2Se2 — CID 10962321

IUPAC2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCSSCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C18H16N2O2S2Se2/c21-17-13-5-1-3-7-15(13)25-19(17)9-11-23-24-12-10-20-18(22)14-6-2-4-8-16(14)26-20/h1-8H,9-12H2
InChIKeyYXQHCDUNUGBWRZ-UHFFFAOYSA-N
MW514.39 g/mol
LogP2.51
Rot. Bonds7

About 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one

2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one (PubChem CID 10962321) has the molecular formula C18H16N2O2S2Se2 and a molecular weight of 514.39 g/mol. Its IUPAC name is 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one.

Molecular Properties

Compound Name2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one
PubChem CID10962321
Molecular FormulaC18H16N2O2S2Se2
Molecular Weight514.39 g/mol
Exact Mass515.90
IUPAC Name2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one
SMILESO=c1c2ccccc2[se]n1CCSSCCn1[se]c2ccccc2c1=O
InChIInChI=1S/C18H16N2O2S2Se2/c21-17-13-5-1-3-7-15(13)25-19(17)9-11-23-24-12-10-20-18(22)14-6-2-4-8-16(14)26-20/h1-8H,9-12H2
InChIKeyYXQHCDUNUGBWRZ-UHFFFAOYSA-N
XLogP2.51
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.39
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

Ethaselen
CID 10387485
2-benzyl-1,2-benzisoselenazole-3(2H)-one
CID 13003166
Butaselen
CID 46911402
2-[7-Oxo-7-(3-phenyl-1-pyrrolidinyl)heptyl]isoindole-1,3-dione
CID 3148600
US8592468, EbSe16
CID 11059865
US8592468, EbSe15
CID 11122980
2-[4-(1,3-Dihydroisoindol-2-yl)butyl]isoindole-1,3-dione
CID 127052466
2-[6-(1,3-Dioxoisoindol-2-yl)hexyl]isoindole-1,3-dione
CID 253682
2-Cyclohexyl-1,2-benzoselenazol-3-one
CID 10564673
Ethane, 1,2-bis(beta-(phthalimido)ethylthio)-
CID 45576
2-[4-oxo-4-(3-phenylpyrrolidin-1-yl)butyl]-1H-isoindole-1,3(2H)-dione
CID 662741
2-[(1R)-1-phenylethyl]-1,2-benzoselenazol-3-one
CID 10638072

Frequently Asked Questions

What is the IUPAC name of 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one?
The IUPAC name of 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one (CID 10962321) is 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one.
What is the SMILES notation for 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one?
The canonical SMILES for 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one is O=c1c2ccccc2[se]n1CCSSCCn1[se]c2ccccc2c1=O.
What is the InChIKey of 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one?
The InChIKey is YXQHCDUNUGBWRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S2Se2/c21-17-13-5-1-3-7-15(13)25-19(17)9-11-23-24-12-10-20-18(22)14-6-2-4-8-16(14)26-20/h1-8H,9-12H2.
What are the key properties of 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one?
2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one has a molecular weight of 514.39 g/mol, XLogP of 2.51, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(3-oxo-1,2-benzoselenazol-2-yl)ethyldisulfanyl]ethyl]-1,2-benzoselenazol-3-one is sourced from PubChem (CID 10962321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).