ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate

C9H11NO2S — CID 11412941

IUPACethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C#N)CC=CCS1
InChIInChI=1S/C9H11NO2S/c1-2-12-8(11)9(7-10)5-3-4-6-13-9/h3-4H,2,5-6H2,1H3
InChIKeyIELUSLQWPCJQKP-UHFFFAOYSA-N
MW197.26 g/mol
LogP1.50
Rot. Bonds2

About ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate

ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 11412941) has the molecular formula C9H11NO2S and a molecular weight of 197.26 g/mol. Its IUPAC name is ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate
PubChem CID11412941
Molecular FormulaC9H11NO2S
Molecular Weight197.26 g/mol
Exact Mass197.05
IUPAC Nameethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(C#N)CC=CCS1
InChIInChI=1S/C9H11NO2S/c1-2-12-8(11)9(7-10)5-3-4-6-13-9/h3-4H,2,5-6H2,1H3
InChIKeyIELUSLQWPCJQKP-UHFFFAOYSA-N
XLogP1.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.26
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate (CID 11412941) is ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(C#N)CC=CCS1.
What is the InChIKey of ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is IELUSLQWPCJQKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO2S/c1-2-12-8(11)9(7-10)5-3-4-6-13-9/h3-4H,2,5-6H2,1H3.
What are the key properties of ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate?
ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 197.26 g/mol, XLogP of 1.50, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-cyano-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 11412941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).