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

C13H22O3S2 — CID 134917815

IUPACethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=C(C)C(C)S1
InChIInChI=1S/C13H22O3S2/c1-6-15-11-8-13(17-5,12(14)16-7-2)18-10(4)9(11)3/h10H,6-8H2,1-5H3
InChIKeyIXEWRHHDLMLSRP-UHFFFAOYSA-N
MW290.45 g/mol
LogP3.44
Rot. Bonds5

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

ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134917815) has the molecular formula C13H22O3S2 and a molecular weight of 290.45 g/mol. Its IUPAC name is ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134917815
Molecular FormulaC13H22O3S2
Molecular Weight290.45 g/mol
Exact Mass290.10
IUPAC Nameethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=C(C)C(C)S1
InChIInChI=1S/C13H22O3S2/c1-6-15-11-8-13(17-5,12(14)16-7-2)18-10(4)9(11)3/h10H,6-8H2,1-5H3
InChIKeyIXEWRHHDLMLSRP-UHFFFAOYSA-N
XLogP3.44
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.45
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 12604260
ethyl (6S)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 102048248
Ethyl 2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917788
Ethyl 3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134917839
Ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988637
Ethyl 4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988639
Ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988850
Ethyl 2-cyano-4-ethoxy-3-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988939
Ethyl 2,3,4-trimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 134988955
methyl 4-ethoxy-3,6-dihydro-2H-thiopyran-2-carboxylate
CID 13615954
ethyl (6R)-3,4-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
CID 102048247

Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 134917815) is ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(SC)CC(OCC)=C(C)C(C)S1.
What is the InChIKey of ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is IXEWRHHDLMLSRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22O3S2/c1-6-15-11-8-13(17-5,12(14)16-7-2)18-10(4)9(11)3/h10H,6-8H2,1-5H3.
What are the key properties of ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 290.45 g/mol, XLogP of 3.44, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-2,3-dimethyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134917815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).