2-ethoxy-2-sulfanylideneacetic acid

C4H6O3S — CID 140991225

IUPAC2-ethoxy-2-sulfanylideneacetic acid
SMILESCCOC(=S)C(=O)O
InChIInChI=1S/C4H6O3S/c1-2-7-4(8)3(5)6/h2H2,1H3,(H,5,6)
InChIKeyGFAXTKOSPUCRTC-UHFFFAOYSA-N
MW134.16 g/mol
LogP0.43
Rot. Bonds1

About 2-ethoxy-2-sulfanylideneacetic acid

2-ethoxy-2-sulfanylideneacetic acid (PubChem CID 140991225) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is 2-ethoxy-2-sulfanylideneacetic acid.

Molecular Properties

Compound Name2-ethoxy-2-sulfanylideneacetic acid
PubChem CID140991225
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Name2-ethoxy-2-sulfanylideneacetic acid
SMILESCCOC(=S)C(=O)O
InChIInChI=1S/C4H6O3S/c1-2-7-4(8)3(5)6/h2H2,1H3,(H,5,6)
InChIKeyGFAXTKOSPUCRTC-UHFFFAOYSA-N
XLogP0.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-2-sulfanylideneacetic acid?
The IUPAC name of 2-ethoxy-2-sulfanylideneacetic acid (CID 140991225) is 2-ethoxy-2-sulfanylideneacetic acid.
What is the SMILES notation for 2-ethoxy-2-sulfanylideneacetic acid?
The canonical SMILES for 2-ethoxy-2-sulfanylideneacetic acid is CCOC(=S)C(=O)O.
What is the InChIKey of 2-ethoxy-2-sulfanylideneacetic acid?
The InChIKey is GFAXTKOSPUCRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S/c1-2-7-4(8)3(5)6/h2H2,1H3,(H,5,6).
What are the key properties of 2-ethoxy-2-sulfanylideneacetic acid?
2-ethoxy-2-sulfanylideneacetic acid has a molecular weight of 134.16 g/mol, XLogP of 0.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-2-sulfanylideneacetic acid is sourced from PubChem (CID 140991225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).