2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid

C4H6O5S2 — CID 87839073

IUPAC2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid
SMILESO=C(O)C(S)OC(S)C(=O)O
InChIInChI=1S/C4H6O5S2/c5-1(6)3(10)9-4(11)2(7)8/h3-4,10-11H,(H,5,6)(H,7,8)
InChIKeyIJBFWYODKGIQNU-UHFFFAOYSA-N
MW198.22 g/mol
LogP-0.32
Rot. Bonds4

About 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid

2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid (PubChem CID 87839073) has the molecular formula C4H6O5S2 and a molecular weight of 198.22 g/mol. Its IUPAC name is 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid.

Molecular Properties

Compound Name2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid
PubChem CID87839073
Molecular FormulaC4H6O5S2
Molecular Weight198.22 g/mol
Exact Mass197.97
IUPAC Name2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid
SMILESO=C(O)C(S)OC(S)C(=O)O
InChIInChI=1S/C4H6O5S2/c5-1(6)3(10)9-4(11)2(7)8/h3-4,10-11H,(H,5,6)(H,7,8)
InChIKeyIJBFWYODKGIQNU-UHFFFAOYSA-N
XLogP-0.32
TPSA83.83 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-0.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid?
The IUPAC name of 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid (CID 87839073) is 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid.
What is the SMILES notation for 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid?
The canonical SMILES for 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid is O=C(O)C(S)OC(S)C(=O)O.
What is the InChIKey of 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid?
The InChIKey is IJBFWYODKGIQNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O5S2/c5-1(6)3(10)9-4(11)2(7)8/h3-4,10-11H,(H,5,6)(H,7,8).
What are the key properties of 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid?
2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid has a molecular weight of 198.22 g/mol, XLogP of -0.32, 4 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[carboxy(sulfanyl)methoxy]-2-sulfanylacetic acid is sourced from PubChem (CID 87839073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).