ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate

C11H18O3S — CID 110189968

IUPACethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate
SMILESCCOC(=O)C1OC(CC)=C(C)SC1C
InChIInChI=1S/C11H18O3S/c1-5-9-7(3)15-8(4)10(14-9)11(12)13-6-2/h8,10H,5-6H2,1-4H3
InChIKeyZQJYKXOGBSFXMD-UHFFFAOYSA-N
MW230.33 g/mol
LogP2.71
Rot. Bonds3

About ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate

ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate (PubChem CID 110189968) has the molecular formula C11H18O3S and a molecular weight of 230.33 g/mol. Its IUPAC name is ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate.

Molecular Properties

Compound Nameethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate
PubChem CID110189968
Molecular FormulaC11H18O3S
Molecular Weight230.33 g/mol
Exact Mass230.10
IUPAC Nameethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate
SMILESCCOC(=O)C1OC(CC)=C(C)SC1C
InChIInChI=1S/C11H18O3S/c1-5-9-7(3)15-8(4)10(14-9)11(12)13-6-2/h8,10H,5-6H2,1-4H3
InChIKeyZQJYKXOGBSFXMD-UHFFFAOYSA-N
XLogP2.71
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.33
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate?
The IUPAC name of ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate (CID 110189968) is ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate.
What is the SMILES notation for ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate?
The canonical SMILES for ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate is CCOC(=O)C1OC(CC)=C(C)SC1C.
What is the InChIKey of ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate?
The InChIKey is ZQJYKXOGBSFXMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S/c1-5-9-7(3)15-8(4)10(14-9)11(12)13-6-2/h8,10H,5-6H2,1-4H3.
What are the key properties of ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate?
ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate has a molecular weight of 230.33 g/mol, XLogP of 2.71, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-ethyl-3,5-dimethyl-2,3-dihydro-1,4-oxathiine-2-carboxylate is sourced from PubChem (CID 110189968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).