ethanethioic S-acid;methyl 2-sulfanylacetate

C5H10O3S2 — CID 159448493

IUPACethanethioic S-acid;methyl 2-sulfanylacetate
SMILESCC(=O)S.COC(=O)CS
InChIInChI=1S/C3H6O2S.C2H4OS/c1-5-3(4)2-6;1-2(3)4/h6H,2H2,1H3;1H3,(H,3,4)
InChIKeyLTBIXROMWRQZHM-UHFFFAOYSA-N
MW182.27 g/mol
LogP0.55
Rot. Bonds1

About ethanethioic S-acid;methyl 2-sulfanylacetate

ethanethioic S-acid;methyl 2-sulfanylacetate (PubChem CID 159448493) has the molecular formula C5H10O3S2 and a molecular weight of 182.27 g/mol. Its IUPAC name is ethanethioic S-acid;methyl 2-sulfanylacetate.

Molecular Properties

Compound Nameethanethioic S-acid;methyl 2-sulfanylacetate
PubChem CID159448493
Molecular FormulaC5H10O3S2
Molecular Weight182.27 g/mol
Exact Mass182.01
IUPAC Nameethanethioic S-acid;methyl 2-sulfanylacetate
SMILESCC(=O)S.COC(=O)CS
InChIInChI=1S/C3H6O2S.C2H4OS/c1-5-3(4)2-6;1-2(3)4/h6H,2H2,1H3;1H3,(H,3,4)
InChIKeyLTBIXROMWRQZHM-UHFFFAOYSA-N
XLogP0.55
TPSA43.37 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.27
LogP ≤ 50.55
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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Frequently Asked Questions

What is the IUPAC name of ethanethioic S-acid;methyl 2-sulfanylacetate?
The IUPAC name of ethanethioic S-acid;methyl 2-sulfanylacetate (CID 159448493) is ethanethioic S-acid;methyl 2-sulfanylacetate.
What is the SMILES notation for ethanethioic S-acid;methyl 2-sulfanylacetate?
The canonical SMILES for ethanethioic S-acid;methyl 2-sulfanylacetate is CC(=O)S.COC(=O)CS.
What is the InChIKey of ethanethioic S-acid;methyl 2-sulfanylacetate?
The InChIKey is LTBIXROMWRQZHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S.C2H4OS/c1-5-3(4)2-6;1-2(3)4/h6H,2H2,1H3;1H3,(H,3,4).
What are the key properties of ethanethioic S-acid;methyl 2-sulfanylacetate?
ethanethioic S-acid;methyl 2-sulfanylacetate has a molecular weight of 182.27 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethanethioic S-acid;methyl 2-sulfanylacetate is sourced from PubChem (CID 159448493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).