3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione

C25H45NO6S — CID 160685446

IUPAC3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CCCCCCCCCCOCCOCCOCCCCC(C)=O)C1=O
InChIInChI=1S/C25H45NO6S/c1-22(27)13-9-12-16-31-18-20-32-19-17-30-15-11-8-6-4-3-5-7-10-14-26-24(28)21-23(33-2)25(26)29/h23H,3-21H2,1-2H3
InChIKeyZEPNLPXLMSDKCD-UHFFFAOYSA-N
MW487.70 g/mol
LogP4.41
Rot. Bonds23

About 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione

3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione (PubChem CID 160685446) has the molecular formula C25H45NO6S and a molecular weight of 487.70 g/mol. Its IUPAC name is 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
PubChem CID160685446
Molecular FormulaC25H45NO6S
Molecular Weight487.70 g/mol
Exact Mass487.30
IUPAC Name3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione
SMILESCSC1CC(=O)N(CCCCCCCCCCOCCOCCOCCCCC(C)=O)C1=O
InChIInChI=1S/C25H45NO6S/c1-22(27)13-9-12-16-31-18-20-32-19-17-30-15-11-8-6-4-3-5-7-10-14-26-24(28)21-23(33-2)25(26)29/h23H,3-21H2,1-2H3
InChIKeyZEPNLPXLMSDKCD-UHFFFAOYSA-N
XLogP4.41
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds23
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.70
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

3-methylsulfanyl-1-[2-[2-[2-[2-(3-oxobutoxy)ethoxy]ethoxy]ethoxy]ethyl]pyrrolidine-2,5-dione
CID 159429749
N-[2-[2-[2-(3-hydroxypropanoylamino)ethoxy]ethoxy]ethyl]-4-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)butanamide
CID 58290198
ethane;1-heptyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 142573296
N-tert-butyl-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 158085443
3-ethylsulfanyl-1-(4-oxopentyl)pyrrolidine-2,5-dione
CID 20805537
3-(1-iodopropylsulfanyl)-1-(6-oxoheptyl)pyrrolidine-2,5-dione
CID 126491665
1-(5,5-dimethyl-4-oxohexyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 176767222
1-butyl-3-methylsulfanylpyrrolidine-2,5-dione
CID 58493179
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
1-(2-ethoxyethyl)-3-methylsulfanylpyrrolidine-2,5-dione
CID 58841262
3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 122418919
N-(1-adamantyl)-3-[2-[2-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)ethoxy]ethoxy]propanamide
CID 58545006

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione?
The IUPAC name of 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione (CID 160685446) is 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione?
The canonical SMILES for 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione is CSC1CC(=O)N(CCCCCCCCCCOCCOCCOCCCCC(C)=O)C1=O.
What is the InChIKey of 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione?
The InChIKey is ZEPNLPXLMSDKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H45NO6S/c1-22(27)13-9-12-16-31-18-20-32-19-17-30-15-11-8-6-4-3-5-7-10-14-26-24(28)21-23(33-2)25(26)29/h23H,3-21H2,1-2H3.
What are the key properties of 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione?
3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione has a molecular weight of 487.70 g/mol, XLogP of 4.41, 23 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyl-1-[10-[2-[2-(5-oxohexoxy)ethoxy]ethoxy]decyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 160685446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).