3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione

C21H28N2O3S2 — CID 154689612

IUPAC3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCCCS)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H28N2O3S2/c24-19-11-10-17(20(25)22-19)23-14-16-15(21(23)26)8-7-9-18(16)28-13-6-4-2-1-3-5-12-27/h7-9,17,27H,1-6,10-14H2,(H,22,24,25)
InChIKeySAOBWHYDPZGTDE-UHFFFAOYSA-N
MW420.60 g/mol
LogP3.81
Rot. Bonds10

About 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione

3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 154689612) has the molecular formula C21H28N2O3S2 and a molecular weight of 420.60 g/mol. Its IUPAC name is 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID154689612
Molecular FormulaC21H28N2O3S2
Molecular Weight420.60 g/mol
Exact Mass420.15
IUPAC Name3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3c(SCCCCCCCCS)cccc3C2=O)C(=O)N1
InChIInChI=1S/C21H28N2O3S2/c24-19-11-10-17(20(25)22-19)23-14-16-15(21(23)26)8-7-9-18(16)28-13-6-4-2-1-3-5-12-27/h7-9,17,27H,1-6,10-14H2,(H,22,24,25)
InChIKeySAOBWHYDPZGTDE-UHFFFAOYSA-N
XLogP3.81
TPSA66.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.60
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Related Compounds

8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
CID 153351519
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
3-[7-[7-[(3S,4S)-3,4-dimethylpyrrolidin-1-yl]heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 165003238
3-[3-oxo-7-(8-piperazin-1-yloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689464
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
3-[7-[7-(oxetan-3-ylamino)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 155665298
3-[7-(8-morpholin-4-yloctylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162427128
3-[7-(10-morpholin-4-yldecylsulfanyl)-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689403
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383
3-[3-oxo-7-(2-phenylethylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 162648894

Frequently Asked Questions

What is the IUPAC name of 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione (CID 154689612) is 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3c(SCCCCCCCCS)cccc3C2=O)C(=O)N1.
What is the InChIKey of 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is SAOBWHYDPZGTDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O3S2/c24-19-11-10-17(20(25)22-19)23-14-16-15(21(23)26)8-7-9-18(16)28-13-6-4-2-1-3-5-12-27/h7-9,17,27H,1-6,10-14H2,(H,22,24,25).
What are the key properties of 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 420.60 g/mol, XLogP of 3.81, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 154689612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).