1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal

C13H29NO2S — CID 144955546

IUPAC1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal
SMILESCC1CCN(C)C1.COC.CSCCCC=O
InChIInChI=1S/C6H13N.C5H10OS.C2H6O/c1-6-3-4-7(2)5-6;1-7-5-3-2-4-6;1-3-2/h6H,3-5H2,1-2H3;4H,2-3,5H2,1H3;1-2H3
InChIKeyDASKUWDBVQTNCE-UHFFFAOYSA-N
MW263.45 g/mol
LogP2.55
Rot. Bonds4

About 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal

1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal (PubChem CID 144955546) has the molecular formula C13H29NO2S and a molecular weight of 263.45 g/mol. Its IUPAC name is 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal.

Molecular Properties

Compound Name1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal
PubChem CID144955546
Molecular FormulaC13H29NO2S
Molecular Weight263.45 g/mol
Exact Mass263.19
IUPAC Name1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal
SMILESCC1CCN(C)C1.COC.CSCCCC=O
InChIInChI=1S/C6H13N.C5H10OS.C2H6O/c1-6-3-4-7(2)5-6;1-7-5-3-2-4-6;1-3-2/h6H,3-5H2,1-2H3;4H,2-3,5H2,1H3;1-2H3
InChIKeyDASKUWDBVQTNCE-UHFFFAOYSA-N
XLogP2.55
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.45
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal?
The IUPAC name of 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal (CID 144955546) is 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal.
What is the SMILES notation for 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal?
The canonical SMILES for 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal is CC1CCN(C)C1.COC.CSCCCC=O.
What is the InChIKey of 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal?
The InChIKey is DASKUWDBVQTNCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13N.C5H10OS.C2H6O/c1-6-3-4-7(2)5-6;1-7-5-3-2-4-6;1-3-2/h6H,3-5H2,1-2H3;4H,2-3,5H2,1H3;1-2H3.
What are the key properties of 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal?
1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal has a molecular weight of 263.45 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethylpyrrolidine;methoxymethane;4-methylsulfanylbutanal is sourced from PubChem (CID 144955546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).