4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one

C15H26NO3S+ — CID 68627448

IUPAC4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one
SMILESCCCC[N+]1(CCOC2=CSC(C)C2=O)CCOCC1
InChIInChI=1S/C15H26NO3S/c1-3-4-5-16(6-9-18-10-7-16)8-11-19-14-12-20-13(2)15(14)17/h12-13H,3-11H2,1-2H3/q+1
InChIKeySXHGPPBBRALCPD-UHFFFAOYSA-N
MW300.44 g/mol
LogP2.20
Rot. Bonds7

About 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one

4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one (PubChem CID 68627448) has the molecular formula C15H26NO3S+ and a molecular weight of 300.44 g/mol. Its IUPAC name is 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one.

Molecular Properties

Compound Name4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one
PubChem CID68627448
Molecular FormulaC15H26NO3S+
Molecular Weight300.44 g/mol
Exact Mass300.16
IUPAC Name4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one
SMILESCCCC[N+]1(CCOC2=CSC(C)C2=O)CCOCC1
InChIInChI=1S/C15H26NO3S/c1-3-4-5-16(6-9-18-10-7-16)8-11-19-14-12-20-13(2)15(14)17/h12-13H,3-11H2,1-2H3/q+1
InChIKeySXHGPPBBRALCPD-UHFFFAOYSA-N
XLogP2.20
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.44
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-4-(2-morpholin-4-ylethoxy)thiophen-3-one
CID 68627444
5-Ethyl-2-methyl-4-(2-morpholin-4-ylethoxy)thiophen-3-one
CID 68628593
2-Methyl-4-[2-[4-(oxolan-2-ylmethyl)morpholin-4-ium-4-yl]ethoxy]thiophen-3-one
CID 68628984
2,2-Dimethyl-4-(2-morpholin-4-ylethoxy)thiophen-3-one
CID 68629436
4-[2-[4-[2-(Diethylamino)ethyl]morpholin-4-ium-4-yl]ethoxy]-2-methylthiophen-3-one
CID 68629591

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one?
The IUPAC name of 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one (CID 68627448) is 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one.
What is the SMILES notation for 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one?
The canonical SMILES for 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one is CCCC[N+]1(CCOC2=CSC(C)C2=O)CCOCC1.
What is the InChIKey of 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one?
The InChIKey is SXHGPPBBRALCPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26NO3S/c1-3-4-5-16(6-9-18-10-7-16)8-11-19-14-12-20-13(2)15(14)17/h12-13H,3-11H2,1-2H3/q+1.
What are the key properties of 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one?
4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one has a molecular weight of 300.44 g/mol, XLogP of 2.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-butylmorpholin-4-ium-4-yl)ethoxy]-2-methylthiophen-3-one is sourced from PubChem (CID 68627448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).