3-(2-methoxyethylsulfanyl)propanoic acid

C6H12O3S — CID 24706502

IUPAC3-(2-methoxyethylsulfanyl)propanoic acid
SMILESCOCCSCCC(=O)O
InChIInChI=1S/C6H12O3S/c1-9-3-5-10-4-2-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyOVGRDSXDRDZCFR-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.84
Rot. Bonds6

About 3-(2-methoxyethylsulfanyl)propanoic acid

3-(2-methoxyethylsulfanyl)propanoic acid (PubChem CID 24706502) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-(2-methoxyethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name3-(2-methoxyethylsulfanyl)propanoic acid
PubChem CID24706502
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name3-(2-methoxyethylsulfanyl)propanoic acid
SMILESCOCCSCCC(=O)O
InChIInChI=1S/C6H12O3S/c1-9-3-5-10-4-2-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyOVGRDSXDRDZCFR-UHFFFAOYSA-N
XLogP0.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 60779029
3-(5-methoxypentylsulfanyl)propanoic acid
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3-[2-(3-methoxypropanoylamino)ethylsulfanyl]propanoic acid
CID 115731555
sodium;3-(2-carboxyethylsulfanyl)propanoic acid;hydride
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4-(2-methoxyethylsulfanyl)-2,2-dimethylbutanoic acid
CID 65252904
3-(4-methoxy-4-oxobutyl)sulfanylpropanoic acid
CID 43377714
3-methoxypropanoic acid;yttrium
CID 87432975
3-(2-carboxyethylsulfanyl)propanoic acid;2-sulfanylacetic acid
CID 174828911
3-(2-carboxyethylsulfanyl)propanoic acid;octadecane
CID 160878181
3-(3-methylbut-3-enylsulfanyl)propanoic acid
CID 114471335
3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid
CID 82775924
3-[2-(2-methoxyethylcarbamoylamino)-2-oxoethyl]sulfanylpropanoic acid
CID 43237259

Frequently Asked Questions

What is the IUPAC name of 3-(2-methoxyethylsulfanyl)propanoic acid?
The IUPAC name of 3-(2-methoxyethylsulfanyl)propanoic acid (CID 24706502) is 3-(2-methoxyethylsulfanyl)propanoic acid.
What is the SMILES notation for 3-(2-methoxyethylsulfanyl)propanoic acid?
The canonical SMILES for 3-(2-methoxyethylsulfanyl)propanoic acid is COCCSCCC(=O)O.
What is the InChIKey of 3-(2-methoxyethylsulfanyl)propanoic acid?
The InChIKey is OVGRDSXDRDZCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-9-3-5-10-4-2-6(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of 3-(2-methoxyethylsulfanyl)propanoic acid?
3-(2-methoxyethylsulfanyl)propanoic acid has a molecular weight of 164.23 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-methoxyethylsulfanyl)propanoic acid is sourced from PubChem (CID 24706502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).