1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione

C26H49NO2S — CID 21259956

IUPAC1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione
SMILESCCCCCCCCCCCCCCCC(CC)SCCCN1C(=O)CCCC1=O
InChIInChI=1S/C26H49NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24(4-2)30-23-18-22-27-25(28)20-17-21-26(27)29/h24H,3-23H2,1-2H3
InChIKeyRCLBGOVTDFCFPR-UHFFFAOYSA-N
MW439.75 g/mol
LogP7.91
Rot. Bonds20

About 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione

1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione (PubChem CID 21259956) has the molecular formula C26H49NO2S and a molecular weight of 439.75 g/mol. Its IUPAC name is 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione.

Molecular Properties

Compound Name1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione
PubChem CID21259956
Molecular FormulaC26H49NO2S
Molecular Weight439.75 g/mol
Exact Mass439.35
IUPAC Name1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione
SMILESCCCCCCCCCCCCCCCC(CC)SCCCN1C(=O)CCCC1=O
InChIInChI=1S/C26H49NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24(4-2)30-23-18-22-27-25(28)20-17-21-26(27)29/h24H,3-23H2,1-2H3
InChIKeyRCLBGOVTDFCFPR-UHFFFAOYSA-N
XLogP7.91
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds20
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.75
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

S-dodecyl 2-(1-methyl-2,6-dioxopiperidin-4-yl)ethanethioate
CID 25256795
S-dodecyl 2-(1-ethyl-2,6-dioxopiperidin-4-yl)ethanethioate
CID 25256796
N-(1-oxododecyl)thiomorpholine
CID 11778705
1-(3-Nonylsulfanylpropyl)piperidin-2-one
CID 14128038
3-Dodecanoyl-1,3-thiazinan-2-one
CID 18702571
1-(3-Octadecylsulfanylpropyl)azepane-2,7-dione
CID 18968640
1-(3-Octadecylsulfanylpropyl)piperidine-2,6-dione
CID 18968675
1-(10-Decylsulfanyldecyl)azepane-2,7-dione
CID 21259914
1-(5-Decan-5-ylsulfanylpentyl)azepane-2,7-dione
CID 21259936
1-(10-Octylsulfanyldecyl)piperidine-2,6-dione
CID 21259946
1-(3-Octadecan-3-ylsulfanylpropyl)azepane-2,7-dione
CID 21259971
1-(3-Decan-3-ylsulfanylpropyl)azepane-2,7-dione
CID 21259985

Frequently Asked Questions

What is the IUPAC name of 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione?
The IUPAC name of 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione (CID 21259956) is 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione.
What is the SMILES notation for 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione?
The canonical SMILES for 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione is CCCCCCCCCCCCCCCC(CC)SCCCN1C(=O)CCCC1=O.
What is the InChIKey of 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione?
The InChIKey is RCLBGOVTDFCFPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H49NO2S/c1-3-5-6-7-8-9-10-11-12-13-14-15-16-19-24(4-2)30-23-18-22-27-25(28)20-17-21-26(27)29/h24H,3-23H2,1-2H3.
What are the key properties of 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione?
1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione has a molecular weight of 439.75 g/mol, XLogP of 7.91, 20 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-octadecan-3-ylsulfanylpropyl)piperidine-2,6-dione is sourced from PubChem (CID 21259956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).