ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

C12H17NO3S2 — CID 134988672

IUPACethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=CC(C#N)S1
InChIInChI=1S/C12H17NO3S2/c1-4-15-9-6-10(8-13)18-12(7-9,17-3)11(14)16-5-2/h6,10H,4-5,7H2,1-3H3
InChIKeyGMGBIVLQGIJSGF-UHFFFAOYSA-N
MW287.41 g/mol
LogP2.56
Rot. Bonds5

About ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134988672) has the molecular formula C12H17NO3S2 and a molecular weight of 287.41 g/mol. Its IUPAC name is ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134988672
Molecular FormulaC12H17NO3S2
Molecular Weight287.41 g/mol
Exact Mass287.06
IUPAC Nameethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=CC(C#N)S1
InChIInChI=1S/C12H17NO3S2/c1-4-15-9-6-10(8-13)18-12(7-9,17-3)11(14)16-5-2/h6,10H,4-5,7H2,1-3H3
InChIKeyGMGBIVLQGIJSGF-UHFFFAOYSA-N
XLogP2.56
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.41
LogP ≤ 52.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 134988672) is ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(SC)CC(OCC)=CC(C#N)S1.
What is the InChIKey of ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is GMGBIVLQGIJSGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO3S2/c1-4-15-9-6-10(8-13)18-12(7-9,17-3)11(14)16-5-2/h6,10H,4-5,7H2,1-3H3.
What are the key properties of ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 287.41 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134988672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).