sulfanylmethyl 2-sulfanylacetate

C3H6O2S2 — CID 59420027

IUPACsulfanylmethyl 2-sulfanylacetate
SMILESO=C(CS)OCS
InChIInChI=1S/C3H6O2S2/c4-3(1-6)5-2-7/h6-7H,1-2H2
InChIKeyVBLSZCCICQPUCA-UHFFFAOYSA-N
MW138.21 g/mol
LogP0.35
Rot. Bonds2

About sulfanylmethyl 2-sulfanylacetate

sulfanylmethyl 2-sulfanylacetate (PubChem CID 59420027) has the molecular formula C3H6O2S2 and a molecular weight of 138.21 g/mol. Its IUPAC name is sulfanylmethyl 2-sulfanylacetate.

Molecular Properties

Compound Namesulfanylmethyl 2-sulfanylacetate
PubChem CID59420027
Molecular FormulaC3H6O2S2
Molecular Weight138.21 g/mol
Exact Mass137.98
IUPAC Namesulfanylmethyl 2-sulfanylacetate
SMILESO=C(CS)OCS
InChIInChI=1S/C3H6O2S2/c4-3(1-6)5-2-7/h6-7H,1-2H2
InChIKeyVBLSZCCICQPUCA-UHFFFAOYSA-N
XLogP0.35
TPSA26.30 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms7
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 sulfanylmethyl 2-sulfanylacetate?
The IUPAC name of sulfanylmethyl 2-sulfanylacetate (CID 59420027) is sulfanylmethyl 2-sulfanylacetate.
What is the SMILES notation for sulfanylmethyl 2-sulfanylacetate?
The canonical SMILES for sulfanylmethyl 2-sulfanylacetate is O=C(CS)OCS.
What is the InChIKey of sulfanylmethyl 2-sulfanylacetate?
The InChIKey is VBLSZCCICQPUCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H6O2S2/c4-3(1-6)5-2-7/h6-7H,1-2H2.
What are the key properties of sulfanylmethyl 2-sulfanylacetate?
sulfanylmethyl 2-sulfanylacetate has a molecular weight of 138.21 g/mol, XLogP of 0.35, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sulfanylmethyl 2-sulfanylacetate is sourced from PubChem (CID 59420027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).