2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid

C8H16O4S — CID 63098782

IUPAC2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid
SMILESCCOC(CSCCOC)C(=O)O
InChIInChI=1S/C8H16O4S/c1-3-12-7(8(9)10)6-13-5-4-11-2/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyPVDRPQUBYXRRTI-UHFFFAOYSA-N
MW208.28 g/mol
LogP0.86
Rot. Bonds8

About 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid

2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid (PubChem CID 63098782) has the molecular formula C8H16O4S and a molecular weight of 208.28 g/mol. Its IUPAC name is 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid.

Molecular Properties

Compound Name2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid
PubChem CID63098782
Molecular FormulaC8H16O4S
Molecular Weight208.28 g/mol
Exact Mass208.08
IUPAC Name2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid
SMILESCCOC(CSCCOC)C(=O)O
InChIInChI=1S/C8H16O4S/c1-3-12-7(8(9)10)6-13-5-4-11-2/h7H,3-6H2,1-2H3,(H,9,10)
InChIKeyPVDRPQUBYXRRTI-UHFFFAOYSA-N
XLogP0.86
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.28
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxy-3-(3-hydroxy-2-methylpropyl)sulfanylpropanoic acid
CID 66103885
2-ethoxy-4-(3-hydroxy-2-methylpropyl)sulfanylbutanoic acid
CID 66103884
3-hydroxy-4-(2-methoxyethylsulfanyl)butanoic acid
CID 82775924
(2R)-2-ethoxybutanedioic acid
CID 101245963
2-[2-(2-methoxyethoxy)ethoxy]butanoic acid
CID 18318696
3-(2-methoxyethylsulfanyl)propanoic acid
CID 24706502
2-ethoxy-3-propoxypropanoic acid
CID 63074501
3-(3-ethoxypropylsulfanyl)-2-methylpropanoic acid
CID 65176721
(2R)-2-amino-3-(3,3-diethoxypropylsulfanyl)propanoic acid
CID 54372830
4-bromo-2-ethoxybutanoic acid
CID 174871505
CID 59883541
CID 59883541
ethyl 3-(3-methoxypropylsulfanyl)-2-methylpropanoate
CID 63856088

Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid?
The IUPAC name of 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid (CID 63098782) is 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid.
What is the SMILES notation for 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid?
The canonical SMILES for 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid is CCOC(CSCCOC)C(=O)O.
What is the InChIKey of 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid?
The InChIKey is PVDRPQUBYXRRTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H16O4S/c1-3-12-7(8(9)10)6-13-5-4-11-2/h7H,3-6H2,1-2H3,(H,9,10).
What are the key properties of 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid?
2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid has a molecular weight of 208.28 g/mol, XLogP of 0.86, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-3-(2-methoxyethylsulfanyl)propanoic acid is sourced from PubChem (CID 63098782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).