1-(2-methoxyethoxy)-4-sulfanylbutan-2-one

C7H14O3S — CID 159103508

IUPAC1-(2-methoxyethoxy)-4-sulfanylbutan-2-one
SMILESCOCCOCC(=O)CCS
InChIInChI=1S/C7H14O3S/c1-9-3-4-10-6-7(8)2-5-11/h11H,2-6H2,1H3
InChIKeyFJHCCJIJXCNJMQ-UHFFFAOYSA-N
MW178.25 g/mol
LogP0.54
Rot. Bonds7

About 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one

1-(2-methoxyethoxy)-4-sulfanylbutan-2-one (PubChem CID 159103508) has the molecular formula C7H14O3S and a molecular weight of 178.25 g/mol. Its IUPAC name is 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one.

Molecular Properties

Compound Name1-(2-methoxyethoxy)-4-sulfanylbutan-2-one
PubChem CID159103508
Molecular FormulaC7H14O3S
Molecular Weight178.25 g/mol
Exact Mass178.07
IUPAC Name1-(2-methoxyethoxy)-4-sulfanylbutan-2-one
SMILESCOCCOCC(=O)CCS
InChIInChI=1S/C7H14O3S/c1-9-3-4-10-6-7(8)2-5-11/h11H,2-6H2,1H3
InChIKeyFJHCCJIJXCNJMQ-UHFFFAOYSA-N
XLogP0.54
TPSA35.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.25
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

1,3-bis(2-methoxyethoxy)propan-2-one
CID 14893271
1-[2-(2-methoxyethoxy)ethoxy]pentan-2-one
CID 104563962
1-(2-methoxyethoxy)-5-[2-(2-oxopropoxy)ethoxy]pentan-2-one
CID 58143519
1-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]butan-2-one
CID 89328911
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethanethioic S-acid
CID 88598510
N-[2-(2-methoxyethoxy)ethyl]-3-sulfanylpropanamide
CID 107027119
3-sulfanylpropyl 2-[2-(2-methoxyethoxy)ethoxy]acetate
CID 101101896
2-(2-methoxyethoxy)ethanethiol;3-[2-(2-sulfanylethoxy)ethoxy]propanoic acid
CID 160861388
1-methoxy-3-[2-(3-methoxypropoxy)ethoxy]propan-2-one
CID 107508246
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanethiol
CID 86092592
3-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-N-[2-(3-sulfanylpropanoylamino)ethyl]propanamide
CID 101361634
N-(2-methoxyethyl)-4-oxo-6-sulfanylhexanamide
CID 162213773

Frequently Asked Questions

What is the IUPAC name of 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one?
The IUPAC name of 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one (CID 159103508) is 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one.
What is the SMILES notation for 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one?
The canonical SMILES for 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one is COCCOCC(=O)CCS.
What is the InChIKey of 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one?
The InChIKey is FJHCCJIJXCNJMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H14O3S/c1-9-3-4-10-6-7(8)2-5-11/h11H,2-6H2,1H3.
What are the key properties of 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one?
1-(2-methoxyethoxy)-4-sulfanylbutan-2-one has a molecular weight of 178.25 g/mol, XLogP of 0.54, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methoxyethoxy)-4-sulfanylbutan-2-one is sourced from PubChem (CID 159103508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).