ethyl 2-methyl-1,4-oxathiine-3-carboxylate

C8H10O3S — CID 86183038

IUPACethyl 2-methyl-1,4-oxathiine-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC=CS1
InChIInChI=1S/C8H10O3S/c1-3-10-8(9)7-6(2)11-4-5-12-7/h4-5H,3H2,1-2H3
InChIKeyUIAISFWAMPVGCF-UHFFFAOYSA-N
MW186.23 g/mol
LogP2.02
Rot. Bonds2

About ethyl 2-methyl-1,4-oxathiine-3-carboxylate

ethyl 2-methyl-1,4-oxathiine-3-carboxylate (PubChem CID 86183038) has the molecular formula C8H10O3S and a molecular weight of 186.23 g/mol. Its IUPAC name is ethyl 2-methyl-1,4-oxathiine-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-1,4-oxathiine-3-carboxylate
PubChem CID86183038
Molecular FormulaC8H10O3S
Molecular Weight186.23 g/mol
Exact Mass186.04
IUPAC Nameethyl 2-methyl-1,4-oxathiine-3-carboxylate
SMILESCCOC(=O)C1=C(C)OC=CS1
InChIInChI=1S/C8H10O3S/c1-3-10-8(9)7-6(2)11-4-5-12-7/h4-5H,3H2,1-2H3
InChIKeyUIAISFWAMPVGCF-UHFFFAOYSA-N
XLogP2.02
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.23
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-1,4-oxathiine-3-carboxylate?
The IUPAC name of ethyl 2-methyl-1,4-oxathiine-3-carboxylate (CID 86183038) is ethyl 2-methyl-1,4-oxathiine-3-carboxylate.
What is the SMILES notation for ethyl 2-methyl-1,4-oxathiine-3-carboxylate?
The canonical SMILES for ethyl 2-methyl-1,4-oxathiine-3-carboxylate is CCOC(=O)C1=C(C)OC=CS1.
What is the InChIKey of ethyl 2-methyl-1,4-oxathiine-3-carboxylate?
The InChIKey is UIAISFWAMPVGCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O3S/c1-3-10-8(9)7-6(2)11-4-5-12-7/h4-5H,3H2,1-2H3.
What are the key properties of ethyl 2-methyl-1,4-oxathiine-3-carboxylate?
ethyl 2-methyl-1,4-oxathiine-3-carboxylate has a molecular weight of 186.23 g/mol, XLogP of 2.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-1,4-oxathiine-3-carboxylate is sourced from PubChem (CID 86183038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).