2-(2-sulfanylacetyl)oxyethanethioic S-acid

C4H6O3S2 — CID 87366290

IUPAC2-(2-sulfanylacetyl)oxyethanethioic S-acid
SMILESO=C(S)COC(=O)CS
InChIInChI=1S/C4H6O3S2/c5-3(2-8)7-1-4(6)9/h8H,1-2H2,(H,6,9)
InChIKeyTWIVTDVHYLWWNZ-UHFFFAOYSA-N
MW166.22 g/mol
LogP-0.08
Rot. Bonds3

About 2-(2-sulfanylacetyl)oxyethanethioic S-acid

2-(2-sulfanylacetyl)oxyethanethioic S-acid (PubChem CID 87366290) has the molecular formula C4H6O3S2 and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-(2-sulfanylacetyl)oxyethanethioic S-acid.

Molecular Properties

Compound Name2-(2-sulfanylacetyl)oxyethanethioic S-acid
PubChem CID87366290
Molecular FormulaC4H6O3S2
Molecular Weight166.22 g/mol
Exact Mass165.98
IUPAC Name2-(2-sulfanylacetyl)oxyethanethioic S-acid
SMILESO=C(S)COC(=O)CS
InChIInChI=1S/C4H6O3S2/c5-3(2-8)7-1-4(6)9/h8H,1-2H2,(H,6,9)
InChIKeyTWIVTDVHYLWWNZ-UHFFFAOYSA-N
XLogP-0.08
TPSA43.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 5-0.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(2-sulfanylacetyl)oxybutyl 2-sulfanylacetate
CID 25040
sulfanyl 2-sulfanylacetate
CID 54111744
3,3-bis(sulfanyl)propyl 2-sulfanylacetate
CID 57040790
[3-(2-sulfanylacetyl)oxy-2,2-bis[[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propoxy]methyl]propyl] 2-sulfanylacetate
CID 161492618
stibane;2-sulfanylacetamide
CID 174949803
iodo 2-sulfanylacetate
CID 88672332
[2-(hydroxymethyl)-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 159388284
2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethyl 2-sulfanylacetate
CID 125484596
[2-[(2-oxo-3-sulfanylpropoxy)methyl]-3-(2-sulfanylacetyl)oxy-2-[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate
CID 122694798
triacontyl 2-sulfanylacetate
CID 54050148
[3-(2-sulfanylacetyl)oxy-2,2-bis[(2-sulfanylacetyl)oxymethyl]propyl] 2-sulfanylacetate;[3-(3-sulfanylpropanoyloxy)-2,2-bis(3-sulfanylpropanoyloxymethyl)propyl] 3-sulfanylpropanoate
CID 87127692
2-[2-(2-methoxyethoxy)ethoxy]ethyl 2-sulfanylacetate;stibane
CID 173439271

Frequently Asked Questions

What is the IUPAC name of 2-(2-sulfanylacetyl)oxyethanethioic S-acid?
The IUPAC name of 2-(2-sulfanylacetyl)oxyethanethioic S-acid (CID 87366290) is 2-(2-sulfanylacetyl)oxyethanethioic S-acid.
What is the SMILES notation for 2-(2-sulfanylacetyl)oxyethanethioic S-acid?
The canonical SMILES for 2-(2-sulfanylacetyl)oxyethanethioic S-acid is O=C(S)COC(=O)CS.
What is the InChIKey of 2-(2-sulfanylacetyl)oxyethanethioic S-acid?
The InChIKey is TWIVTDVHYLWWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S2/c5-3(2-8)7-1-4(6)9/h8H,1-2H2,(H,6,9).
What are the key properties of 2-(2-sulfanylacetyl)oxyethanethioic S-acid?
2-(2-sulfanylacetyl)oxyethanethioic S-acid has a molecular weight of 166.22 g/mol, XLogP of -0.08, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-sulfanylacetyl)oxyethanethioic S-acid is sourced from PubChem (CID 87366290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).