12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid

C25H34N2O5S — CID 153351519

IUPAC12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H34N2O5S/c28-22-15-14-20(24(31)26-22)27-17-19-18(25(27)32)11-10-12-21(19)33-16-9-7-5-3-1-2-4-6-8-13-23(29)30/h10-12,20H,1-9,13-17H2,(H,29,30)(H,26,28,31)
InChIKeyQXQBCWPEWJZDAZ-UHFFFAOYSA-N
MW474.62 g/mol
LogP4.53
Rot. Bonds14

About 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid

12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid (PubChem CID 153351519) has the molecular formula C25H34N2O5S and a molecular weight of 474.62 g/mol. Its IUPAC name is 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid.

Molecular Properties

Compound Name12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
PubChem CID153351519
Molecular FormulaC25H34N2O5S
Molecular Weight474.62 g/mol
Exact Mass474.22
IUPAC Name12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid
SMILESO=C(O)CCCCCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C25H34N2O5S/c28-22-15-14-20(24(31)26-22)27-17-19-18(25(27)32)11-10-12-21(19)33-16-9-7-5-3-1-2-4-6-8-13-23(29)30/h10-12,20H,1-9,13-17H2,(H,29,30)(H,26,28,31)
InChIKeyQXQBCWPEWJZDAZ-UHFFFAOYSA-N
XLogP4.53
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.62
LogP ≤ 54.53
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'}

Analyze 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid with MolForge

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Related Compounds

3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanoic acid
CID 151909343
3-[3-oxo-7-(8-sulfanyloctylsulfanyl)-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689612
3-[7-[7-(3-hydroxyazetidin-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689829
N-[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]pentyl]acetamide
CID 154689456
3-[7-[7-(azocan-1-yl)heptylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689925
3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]propanamide
CID 175732958
8-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]octyl-trimethylazanium chloride
CID 162427147
2-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]ethoxy]acetic acid
CID 151379505
5-[[2-[(6R)-6-hydroxy-2-oxopiperidin-3-yl]-1-oxo-3H-isoindol-4-yl]sulfanyl]pentanoic acid
CID 167171859
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
3-[7-[6-(cyclohexylmethylamino)hexylsulfanyl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
CID 154689383

Frequently Asked Questions

What is the IUPAC name of 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid?
The IUPAC name of 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid (CID 153351519) is 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid.
What is the SMILES notation for 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid?
The canonical SMILES for 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid is O=C(O)CCCCCCCCCCCSc1cccc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid?
The InChIKey is QXQBCWPEWJZDAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O5S/c28-22-15-14-20(24(31)26-22)27-17-19-18(25(27)32)11-10-12-21(19)33-16-9-7-5-3-1-2-4-6-8-13-23(29)30/h10-12,20H,1-9,13-17H2,(H,29,30)(H,26,28,31).
What are the key properties of 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid?
12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid has a molecular weight of 474.62 g/mol, XLogP of 4.53, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 12-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]sulfanyl]dodecanoic acid is sourced from PubChem (CID 153351519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).