2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid

C6H12O4S — CID 54514466

IUPAC2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid
SMILESCCOC(O)(SCC)C(=O)O
InChIInChI=1S/C6H12O4S/c1-3-10-6(9,5(7)8)11-4-2/h9H,3-4H2,1-2H3,(H,7,8)
InChIKeyYLLDTDUDCRQMDI-UHFFFAOYSA-N
MW180.22 g/mol
LogP0.51
Rot. Bonds5

About 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid

2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid (PubChem CID 54514466) has the molecular formula C6H12O4S and a molecular weight of 180.22 g/mol. Its IUPAC name is 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid
PubChem CID54514466
Molecular FormulaC6H12O4S
Molecular Weight180.22 g/mol
Exact Mass180.05
IUPAC Name2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid
SMILESCCOC(O)(SCC)C(=O)O
InChIInChI=1S/C6H12O4S/c1-3-10-6(9,5(7)8)11-4-2/h9H,3-4H2,1-2H3,(H,7,8)
InChIKeyYLLDTDUDCRQMDI-UHFFFAOYSA-N
XLogP0.51
TPSA66.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.22
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid?
The IUPAC name of 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid (CID 54514466) is 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid.
What is the SMILES notation for 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid?
The canonical SMILES for 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid is CCOC(O)(SCC)C(=O)O.
What is the InChIKey of 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid?
The InChIKey is YLLDTDUDCRQMDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O4S/c1-3-10-6(9,5(7)8)11-4-2/h9H,3-4H2,1-2H3,(H,7,8).
What are the key properties of 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid?
2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid has a molecular weight of 180.22 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-ethylsulfanyl-2-hydroxyacetic acid is sourced from PubChem (CID 54514466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).