ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

C13H19NO3S2 — CID 134988939

IUPACethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=C(C)C(C#N)S1
InChIInChI=1S/C13H19NO3S2/c1-5-16-10-7-13(18-4,12(15)17-6-2)19-11(8-14)9(10)3/h11H,5-7H2,1-4H3
InChIKeyUNEXVBCLYGFOTJ-UHFFFAOYSA-N
MW301.43 g/mol
LogP2.95
Rot. Bonds5

About ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate

ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134988939) has the molecular formula C13H19NO3S2 and a molecular weight of 301.43 g/mol. Its IUPAC name is ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134988939
Molecular FormulaC13H19NO3S2
Molecular Weight301.43 g/mol
Exact Mass301.08
IUPAC Nameethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=C(C)C(C#N)S1
InChIInChI=1S/C13H19NO3S2/c1-5-16-10-7-13(18-4,12(15)17-6-2)19-11(8-14)9(10)3/h11H,5-7H2,1-4H3
InChIKeyUNEXVBCLYGFOTJ-UHFFFAOYSA-N
XLogP2.95
TPSA59.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 52.95
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-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 134988939) is ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(SC)CC(OCC)=C(C)C(C#N)S1.
What is the InChIKey of ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is UNEXVBCLYGFOTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO3S2/c1-5-16-10-7-13(18-4,12(15)17-6-2)19-11(8-14)9(10)3/h11H,5-7H2,1-4H3.
What are the key properties of ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 301.43 g/mol, XLogP of 2.95, 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-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134988939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).