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

C11H18O3S2 — CID 134988637

IUPACethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=CCS1
InChIInChI=1S/C11H18O3S2/c1-4-13-9-6-7-16-11(8-9,15-3)10(12)14-5-2/h6H,4-5,7-8H2,1-3H3
InChIKeyJLIIOQBISMKNFI-UHFFFAOYSA-N
MW262.40 g/mol
LogP2.67
Rot. Bonds5

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

ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (PubChem CID 134988637) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
PubChem CID134988637
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Nameethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate
SMILESCCOC(=O)C1(SC)CC(OCC)=CCS1
InChIInChI=1S/C11H18O3S2/c1-4-13-9-6-7-16-11(8-9,15-3)10(12)14-5-2/h6H,4-5,7-8H2,1-3H3
InChIKeyJLIIOQBISMKNFI-UHFFFAOYSA-N
XLogP2.67
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The IUPAC name of ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate (CID 134988637) is ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate.
What is the SMILES notation for ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The canonical SMILES for ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is CCOC(=O)C1(SC)CC(OCC)=CCS1.
What is the InChIKey of ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
The InChIKey is JLIIOQBISMKNFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-4-13-9-6-7-16-11(8-9,15-3)10(12)14-5-2/h6H,4-5,7-8H2,1-3H3.
What are the key properties of ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate?
ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate has a molecular weight of 262.40 g/mol, XLogP of 2.67, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethoxy-6-methylsulfanyl-2,5-dihydrothiopyran-6-carboxylate is sourced from PubChem (CID 134988637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).