methanethioyl 2-sulfanylacetate

C3H4O2S2 — CID 174854557

IUPACmethanethioyl 2-sulfanylacetate
SMILESO=C(CS)OC=S
InChIInChI=1S/C3H4O2S2/c4-3(1-6)5-2-7/h2,6H,1H2
InChIKeyQTVCMDSOIXBKCP-UHFFFAOYSA-N
MW136.20 g/mol
LogP0.42
Rot. Bonds2

About methanethioyl 2-sulfanylacetate

methanethioyl 2-sulfanylacetate (PubChem CID 174854557) has the molecular formula C3H4O2S2 and a molecular weight of 136.20 g/mol. Its IUPAC name is methanethioyl 2-sulfanylacetate.

Molecular Properties

Compound Namemethanethioyl 2-sulfanylacetate
PubChem CID174854557
Molecular FormulaC3H4O2S2
Molecular Weight136.20 g/mol
Exact Mass135.97
IUPAC Namemethanethioyl 2-sulfanylacetate
SMILESO=C(CS)OC=S
InChIInChI=1S/C3H4O2S2/c4-3(1-6)5-2-7/h2,6H,1H2
InChIKeyQTVCMDSOIXBKCP-UHFFFAOYSA-N
XLogP0.42
TPSA26.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.20
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methanethioyl 2-sulfanylacetate?
The IUPAC name of methanethioyl 2-sulfanylacetate (CID 174854557) is methanethioyl 2-sulfanylacetate.
What is the SMILES notation for methanethioyl 2-sulfanylacetate?
The canonical SMILES for methanethioyl 2-sulfanylacetate is O=C(CS)OC=S.
What is the InChIKey of methanethioyl 2-sulfanylacetate?
The InChIKey is QTVCMDSOIXBKCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2S2/c4-3(1-6)5-2-7/h2,6H,1H2.
What are the key properties of methanethioyl 2-sulfanylacetate?
methanethioyl 2-sulfanylacetate has a molecular weight of 136.20 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methanethioyl 2-sulfanylacetate is sourced from PubChem (CID 174854557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).