(2-sulfanylacetyl)oxymethanethioic S-acid

C3H4O3S2 — CID 57089807

IUPAC(2-sulfanylacetyl)oxymethanethioic S-acid
SMILESO=C(S)OC(=O)CS
InChIInChI=1S/C3H4O3S2/c4-2(1-7)6-3(5)8/h7H,1H2,(H,5,8)
InChIKeyLJPYUNVSEVALPT-UHFFFAOYSA-N
MW152.20 g/mol
LogP0.51
Rot. Bonds1

About (2-sulfanylacetyl)oxymethanethioic S-acid

(2-sulfanylacetyl)oxymethanethioic S-acid (PubChem CID 57089807) has the molecular formula C3H4O3S2 and a molecular weight of 152.20 g/mol. Its IUPAC name is (2-sulfanylacetyl)oxymethanethioic S-acid.

Molecular Properties

Compound Name(2-sulfanylacetyl)oxymethanethioic S-acid
PubChem CID57089807
Molecular FormulaC3H4O3S2
Molecular Weight152.20 g/mol
Exact Mass151.96
IUPAC Name(2-sulfanylacetyl)oxymethanethioic S-acid
SMILESO=C(S)OC(=O)CS
InChIInChI=1S/C3H4O3S2/c4-2(1-7)6-3(5)8/h7H,1H2,(H,5,8)
InChIKeyLJPYUNVSEVALPT-UHFFFAOYSA-N
XLogP0.51
TPSA43.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500152.20
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2-sulfanylacetyl)oxymethanethioic S-acid?
The IUPAC name of (2-sulfanylacetyl)oxymethanethioic S-acid (CID 57089807) is (2-sulfanylacetyl)oxymethanethioic S-acid.
What is the SMILES notation for (2-sulfanylacetyl)oxymethanethioic S-acid?
The canonical SMILES for (2-sulfanylacetyl)oxymethanethioic S-acid is O=C(S)OC(=O)CS.
What is the InChIKey of (2-sulfanylacetyl)oxymethanethioic S-acid?
The InChIKey is LJPYUNVSEVALPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O3S2/c4-2(1-7)6-3(5)8/h7H,1H2,(H,5,8).
What are the key properties of (2-sulfanylacetyl)oxymethanethioic S-acid?
(2-sulfanylacetyl)oxymethanethioic S-acid has a molecular weight of 152.20 g/mol, XLogP of 0.51, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-sulfanylacetyl)oxymethanethioic S-acid is sourced from PubChem (CID 57089807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).