2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid

C8H12O4S — CID 10798232

IUPAC2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid
SMILESCCOC1CSC(C(=O)O)=C(C)O1
InChIInChI=1S/C8H12O4S/c1-3-11-6-4-13-7(8(9)10)5(2)12-6/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyIEPZTFVYHFLQRN-UHFFFAOYSA-N
MW204.25 g/mol
LogP1.43
Rot. Bonds3

About 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid

2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid (PubChem CID 10798232) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid.

Molecular Properties

Compound Name2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid
PubChem CID10798232
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Name2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid
SMILESCCOC1CSC(C(=O)O)=C(C)O1
InChIInChI=1S/C8H12O4S/c1-3-11-6-4-13-7(8(9)10)5(2)12-6/h6H,3-4H2,1-2H3,(H,9,10)
InChIKeyIEPZTFVYHFLQRN-UHFFFAOYSA-N
XLogP1.43
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid?
The IUPAC name of 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid (CID 10798232) is 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid.
What is the SMILES notation for 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid?
The canonical SMILES for 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid is CCOC1CSC(C(=O)O)=C(C)O1.
What is the InChIKey of 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid?
The InChIKey is IEPZTFVYHFLQRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-3-11-6-4-13-7(8(9)10)5(2)12-6/h6H,3-4H2,1-2H3,(H,9,10).
What are the key properties of 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid?
2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid has a molecular weight of 204.25 g/mol, XLogP of 1.43, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-6-methyl-2,3-dihydro-1,4-oxathiine-5-carboxylic acid is sourced from PubChem (CID 10798232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).