ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate

C17H16O3S2 — CID 3952618

IUPACethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C17H16O3S2/c1-2-20-17(19)16-12(15-6-4-8-22-15)9-11(10-13(16)18)14-5-3-7-21-14/h3-8,10,12,16H,2,9H2,1H3
InChIKeyIQMKXEUWBPTINE-UHFFFAOYSA-N
MW332.45 g/mol
LogP4.13
Rot. Bonds4

About ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate

ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate (PubChem CID 3952618) has the molecular formula C17H16O3S2 and a molecular weight of 332.45 g/mol. Its IUPAC name is ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Nameethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate
PubChem CID3952618
Molecular FormulaC17H16O3S2
Molecular Weight332.45 g/mol
Exact Mass332.05
IUPAC Nameethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate
SMILESCCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1cccs1
InChIInChI=1S/C17H16O3S2/c1-2-20-17(19)16-12(15-6-4-8-22-15)9-11(10-13(16)18)14-5-3-7-21-14/h3-8,10,12,16H,2,9H2,1H3
InChIKeyIQMKXEUWBPTINE-UHFFFAOYSA-N
XLogP4.13
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.45
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate?
The IUPAC name of ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate (CID 3952618) is ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate.
What is the SMILES notation for ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate?
The canonical SMILES for ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate is CCOC(=O)C1C(=O)C=C(c2cccs2)CC1c1cccs1.
What is the InChIKey of ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate?
The InChIKey is IQMKXEUWBPTINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16O3S2/c1-2-20-17(19)16-12(15-6-4-8-22-15)9-11(10-13(16)18)14-5-3-7-21-14/h3-8,10,12,16H,2,9H2,1H3.
What are the key properties of ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate?
ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate has a molecular weight of 332.45 g/mol, XLogP of 4.13, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-oxo-4,6-dithiophen-2-ylcyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 3952618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).