2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione

C21H26N2O4S2 — CID 164762955

IUPAC2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCCCCCCCS)c3C2=O)C(=O)N1
InChIInChI=1S/C21H26N2O4S2/c24-17-11-10-15(19(25)22-17)23-20(26)14-8-7-9-16(18(14)21(23)27)29-13-6-4-2-1-3-5-12-28/h7-9,15,28H,1-6,10-13H2,(H,22,24,25)
InChIKeyCWYGWICLCCHRNZ-UHFFFAOYSA-N
MW434.58 g/mol
LogP3.45
Rot. Bonds10

About 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione

2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione (PubChem CID 164762955) has the molecular formula C21H26N2O4S2 and a molecular weight of 434.58 g/mol. Its IUPAC name is 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione.

Molecular Properties

Compound Name2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione
PubChem CID164762955
Molecular FormulaC21H26N2O4S2
Molecular Weight434.58 g/mol
Exact Mass434.13
IUPAC Name2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione
SMILESO=C1CCC(N2C(=O)c3cccc(SCCCCCCCCS)c3C2=O)C(=O)N1
InChIInChI=1S/C21H26N2O4S2/c24-17-11-10-15(19(25)22-17)23-20(26)14-8-7-9-16(18(14)21(23)27)29-13-6-4-2-1-3-5-12-28/h7-9,15,28H,1-6,10-13H2,(H,22,24,25)
InChIKeyCWYGWICLCCHRNZ-UHFFFAOYSA-N
XLogP3.45
TPSA83.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.58
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

2-(2,6-dioxopiperidin-3-yl)-4-(9-piperazin-1-ylnonylsulfanyl)isoindole-1,3-dione
CID 175716645
2-(2,6-dioxopiperidin-3-yl)-4-[3-(3-iodopropoxy)propylsulfanyl]isoindole-1,3-dione
CID 151932703
2-(2,6-dioxopiperidin-3-yl)-4-ethylsulfanylisoindole-1,3-dione
CID 164762929
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
4-[4-(4-aminopiperidin-1-yl)-4-oxobutyl]sulfanyl-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 177098397
2-(2,6-dioxopiperidin-3-yl)-4-(2-piperazin-1-ylethylsulfanyl)isoindole-1,3-dione
CID 175716595
4-[2-[2-[2-(2-bromoethoxy)ethoxy]ethoxy]ethylsulfanyl]-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 153351805
2-(2,6-dioxopiperidin-3-yl)-4-[2-[4-(piperidin-1-ylmethyl)phenyl]ethylsulfanyl]isoindole-1,3-dione
CID 154689949
2-[2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 152541003
2-[2-[2-[2-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-4-yl]sulfanylethoxy]ethoxy]ethoxy]ethyl 4-methylbenzenesulfonate
CID 153351898
2-(2,6-dioxopiperidin-3-yl)-4-(4-methylphenyl)sulfanylisoindole-1,3-dione
CID 162643702
4-amino-2-(2,6-dioxopiperidin-3-yl)isoindole-1,3-dione
CID 71499176

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione?
The IUPAC name of 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione (CID 164762955) is 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione.
What is the SMILES notation for 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione?
The canonical SMILES for 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione is O=C1CCC(N2C(=O)c3cccc(SCCCCCCCCS)c3C2=O)C(=O)N1.
What is the InChIKey of 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione?
The InChIKey is CWYGWICLCCHRNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O4S2/c24-17-11-10-15(19(25)22-17)23-20(26)14-8-7-9-16(18(14)21(23)27)29-13-6-4-2-1-3-5-12-28/h7-9,15,28H,1-6,10-13H2,(H,22,24,25).
What are the key properties of 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione?
2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione has a molecular weight of 434.58 g/mol, XLogP of 3.45, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dioxopiperidin-3-yl)-4-(8-sulfanyloctylsulfanyl)isoindole-1,3-dione is sourced from PubChem (CID 164762955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).