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

C12H20O3S2 — CID 134988850

IUPACethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=CC(C)S1
InChIInChI=1S/C12H20O3S2/c1-5-14-10-7-9(3)17-12(8-10,16-4)11(13)15-6-2/h7,9H,5-6,8H2,1-4H3
InChIKeyGUPWAPQCNWTQCO-UHFFFAOYSA-N
MW276.42 g/mol
LogP3.05
Rot. Bonds5

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

ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134988850) has the molecular formula C12H20O3S2 and a molecular weight of 276.42 g/mol. Its IUPAC name is ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134988850
Molecular FormulaC12H20O3S2
Molecular Weight276.42 g/mol
Exact Mass276.09
IUPAC Nameethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=CC(C)S1
InChIInChI=1S/C12H20O3S2/c1-5-14-10-7-9(3)17-12(8-10,16-4)11(13)15-6-2/h7,9H,5-6,8H2,1-4H3
InChIKeyGUPWAPQCNWTQCO-UHFFFAOYSA-N
XLogP3.05
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.42
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 134988850) is ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(SC)CC(OCC)=CC(C)S1.
What is the InChIKey of ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is GUPWAPQCNWTQCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20O3S2/c1-5-14-10-7-9(3)17-12(8-10,16-4)11(13)15-6-2/h7,9H,5-6,8H2,1-4H3.
What are the key properties of ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 4-ethoxy-2-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 276.42 g/mol, XLogP of 3.05, 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-methyl-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134988850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).