methyl 2-sulfanylideneacetate

C3H4O2S — CID 11320912

IUPACmethyl 2-sulfanylideneacetate
SMILESCOC(=O)C=S
InChIInChI=1S/C3H4O2S/c1-5-3(4)2-6/h2H,1H3
InChIKeyVPATVNCRODJCOM-UHFFFAOYSA-N
MW104.13 g/mol
LogP0.16
Rot. Bonds1

About methyl 2-sulfanylideneacetate

methyl 2-sulfanylideneacetate (PubChem CID 11320912) has the molecular formula C3H4O2S and a molecular weight of 104.13 g/mol. Its IUPAC name is methyl 2-sulfanylideneacetate.

Molecular Properties

Compound Namemethyl 2-sulfanylideneacetate
PubChem CID11320912
Molecular FormulaC3H4O2S
Molecular Weight104.13 g/mol
Exact Mass103.99
IUPAC Namemethyl 2-sulfanylideneacetate
SMILESCOC(=O)C=S
InChIInChI=1S/C3H4O2S/c1-5-3(4)2-6/h2H,1H3
InChIKeyVPATVNCRODJCOM-UHFFFAOYSA-N
XLogP0.16
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms6
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500104.13
LogP ≤ 50.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_aldehyd_A(3)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-sulfanylideneacetate?
The IUPAC name of methyl 2-sulfanylideneacetate (CID 11320912) is methyl 2-sulfanylideneacetate.
What is the SMILES notation for methyl 2-sulfanylideneacetate?
The canonical SMILES for methyl 2-sulfanylideneacetate is COC(=O)C=S.
What is the InChIKey of methyl 2-sulfanylideneacetate?
The InChIKey is VPATVNCRODJCOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O2S/c1-5-3(4)2-6/h2H,1H3.
What are the key properties of methyl 2-sulfanylideneacetate?
methyl 2-sulfanylideneacetate has a molecular weight of 104.13 g/mol, XLogP of 0.16, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-sulfanylideneacetate is sourced from PubChem (CID 11320912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).