2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid

C8H14O6S — CID 22162010

IUPAC2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid
SMILESCCOCCSC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O6S/c1-2-14-3-4-15-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyWBJKEKKNJWWRAO-UHFFFAOYSA-N
MW238.26 g/mol
LogP0.00
Rot. Bonds8

About 2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid

2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid (PubChem CID 22162010) has the molecular formula C8H14O6S and a molecular weight of 238.26 g/mol. Its IUPAC name is 2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid.

Molecular Properties

Compound Name2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid
PubChem CID22162010
Molecular FormulaC8H14O6S
Molecular Weight238.26 g/mol
Exact Mass238.05
IUPAC Name2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid
SMILESCCOCCSC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C8H14O6S/c1-2-14-3-4-15-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12)
InChIKeyWBJKEKKNJWWRAO-UHFFFAOYSA-N
XLogP0.00
TPSA104.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.26
LogP ≤ 50.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid?
The IUPAC name of 2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid (CID 22162010) is 2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid.
What is the SMILES notation for 2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid?
The canonical SMILES for 2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid is CCOCCSC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid?
The InChIKey is WBJKEKKNJWWRAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O6S/c1-2-14-3-4-15-8(13,7(11)12)5-6(9)10/h13H,2-5H2,1H3,(H,9,10)(H,11,12).
What are the key properties of 2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid?
2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid has a molecular weight of 238.26 g/mol, XLogP of 0.00, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxyethylsulfanyl)-2-hydroxybutanedioic acid is sourced from PubChem (CID 22162010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).