2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate

C8H8O4S — CID 87747410

IUPAC2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate
SMILESO=C(C=S)OCCC1=CCOC1=O
InChIInChI=1S/C8H8O4S/c9-7(5-13)11-3-1-6-2-4-12-8(6)10/h2,5H,1,3-4H2
InChIKeyZPCBMCNYEPTTNZ-UHFFFAOYSA-N
MW200.21 g/mol
LogP0.40
Rot. Bonds4

About 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate

2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate (PubChem CID 87747410) has the molecular formula C8H8O4S and a molecular weight of 200.21 g/mol. Its IUPAC name is 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate.

Molecular Properties

Compound Name2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate
PubChem CID87747410
Molecular FormulaC8H8O4S
Molecular Weight200.21 g/mol
Exact Mass200.01
IUPAC Name2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate
SMILESO=C(C=S)OCCC1=CCOC1=O
InChIInChI=1S/C8H8O4S/c9-7(5-13)11-3-1-6-2-4-12-8(6)10/h2,5H,1,3-4H2
InChIKeyZPCBMCNYEPTTNZ-UHFFFAOYSA-N
XLogP0.40
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.21
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate?
The IUPAC name of 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate (CID 87747410) is 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate.
What is the SMILES notation for 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate?
The canonical SMILES for 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate is O=C(C=S)OCCC1=CCOC1=O.
What is the InChIKey of 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate?
The InChIKey is ZPCBMCNYEPTTNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8O4S/c9-7(5-13)11-3-1-6-2-4-12-8(6)10/h2,5H,1,3-4H2.
What are the key properties of 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate?
2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate has a molecular weight of 200.21 g/mol, XLogP of 0.40, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-oxo-2H-furan-4-yl)ethyl 2-sulfanylideneacetate is sourced from PubChem (CID 87747410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).