2-ethylsulfonylsulfanyl-2-hydroxyacetic acid

C4H8O5S2 — CID 87784939

IUPAC2-ethylsulfonylsulfanyl-2-hydroxyacetic acid
SMILESCCS(=O)(=O)SC(O)C(=O)O
InChIInChI=1S/C4H8O5S2/c1-2-11(8,9)10-4(7)3(5)6/h4,7H,2H2,1H3,(H,5,6)
InChIKeyLUQNAVUWYKVFQR-UHFFFAOYSA-N
MW200.24 g/mol
LogP-0.53
Rot. Bonds4

About 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid

2-ethylsulfonylsulfanyl-2-hydroxyacetic acid (PubChem CID 87784939) has the molecular formula C4H8O5S2 and a molecular weight of 200.24 g/mol. Its IUPAC name is 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid.

Molecular Properties

Compound Name2-ethylsulfonylsulfanyl-2-hydroxyacetic acid
PubChem CID87784939
Molecular FormulaC4H8O5S2
Molecular Weight200.24 g/mol
Exact Mass199.98
IUPAC Name2-ethylsulfonylsulfanyl-2-hydroxyacetic acid
SMILESCCS(=O)(=O)SC(O)C(=O)O
InChIInChI=1S/C4H8O5S2/c1-2-11(8,9)10-4(7)3(5)6/h4,7H,2H2,1H3,(H,5,6)
InChIKeyLUQNAVUWYKVFQR-UHFFFAOYSA-N
XLogP-0.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.24
LogP ≤ 5-0.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid?
The IUPAC name of 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid (CID 87784939) is 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid.
What is the SMILES notation for 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid?
The canonical SMILES for 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid is CCS(=O)(=O)SC(O)C(=O)O.
What is the InChIKey of 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid?
The InChIKey is LUQNAVUWYKVFQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O5S2/c1-2-11(8,9)10-4(7)3(5)6/h4,7H,2H2,1H3,(H,5,6).
What are the key properties of 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid?
2-ethylsulfonylsulfanyl-2-hydroxyacetic acid has a molecular weight of 200.24 g/mol, XLogP of -0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylsulfonylsulfanyl-2-hydroxyacetic acid is sourced from PubChem (CID 87784939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).