3-(2-methylsulfanylethoxy)propanoic acid

C6H12O3S — CID 127003779

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

About 3-(2-methylsulfanylethoxy)propanoic acid

3-(2-methylsulfanylethoxy)propanoic acid (PubChem CID 127003779) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 3-(2-methylsulfanylethoxy)propanoic acid.

Molecular Properties

Compound Name3-(2-methylsulfanylethoxy)propanoic acid
PubChem CID127003779
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name3-(2-methylsulfanylethoxy)propanoic acid
SMILESCSCCOCCC(=O)O
InChIInChI=1S/C6H12O3S/c1-10-5-4-9-3-2-6(7)8/h2-5H2,1H3,(H,7,8)
InChIKeyDEUCVFQFAGZEJM-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

3-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]propanoic acid
CID 13225972
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-acetylsulfanylethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 100910542
tert-butyl 3-(2-methylsulfanylethoxy)propanoate
CID 134423942
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 71310695
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 91757835
3-[2-[2-[2-[2-[2-[2-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]propanoic acid
CID 155128339
3-(2-sulfanylethoxy)propanoic acid
CID 19987106
4-[2-[2-(2-carboxyethoxy)ethoxy]ethoxy]butanoic acid
CID 75202538
CID 172913435
CID 172913435
3-[2-(methanesulfinamido)ethoxy]propanoic acid
CID 158696770
benzene;3-(2-ethoxyethoxy)propanoic acid
CID 174652454
3-[2-[2-(2-carboxyethoxy)ethyl-methylamino]ethoxy]propanoic acid
CID 170368150

Frequently Asked Questions

What is the IUPAC name of 3-(2-methylsulfanylethoxy)propanoic acid?
The IUPAC name of 3-(2-methylsulfanylethoxy)propanoic acid (CID 127003779) is 3-(2-methylsulfanylethoxy)propanoic acid.
What is the SMILES notation for 3-(2-methylsulfanylethoxy)propanoic acid?
The canonical SMILES for 3-(2-methylsulfanylethoxy)propanoic acid is CSCCOCCC(=O)O.
What is the InChIKey of 3-(2-methylsulfanylethoxy)propanoic acid?
The InChIKey is DEUCVFQFAGZEJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-10-5-4-9-3-2-6(7)8/h2-5H2,1H3,(H,7,8).
What are the key properties of 3-(2-methylsulfanylethoxy)propanoic acid?
3-(2-methylsulfanylethoxy)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-methylsulfanylethoxy)propanoic acid is sourced from PubChem (CID 127003779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).