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

C8H12O4S — CID 134869599

IUPACethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(C)OCCS1=O
InChIInChI=1S/C8H12O4S/c1-3-11-8(9)7-6(2)12-4-5-13(7)10/h3-5H2,1-2H3
InChIKeyOLVRCHQPVHNZLH-UHFFFAOYSA-N
MW204.25 g/mol
LogP0.56
Rot. Bonds2

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

ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (PubChem CID 134869599) has the molecular formula C8H12O4S and a molecular weight of 204.25 g/mol. Its IUPAC name is ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.

Molecular Properties

Compound Nameethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
PubChem CID134869599
Molecular FormulaC8H12O4S
Molecular Weight204.25 g/mol
Exact Mass204.05
IUPAC Nameethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate
SMILESCCOC(=O)C1=C(C)OCCS1=O
InChIInChI=1S/C8H12O4S/c1-3-11-8(9)7-6(2)12-4-5-13(7)10/h3-5H2,1-2H3
InChIKeyOLVRCHQPVHNZLH-UHFFFAOYSA-N
XLogP0.56
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.25
LogP ≤ 50.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The IUPAC name of ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate (CID 134869599) is ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate.
What is the SMILES notation for ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The canonical SMILES for ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is CCOC(=O)C1=C(C)OCCS1=O.
What is the InChIKey of ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
The InChIKey is OLVRCHQPVHNZLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O4S/c1-3-11-8(9)7-6(2)12-4-5-13(7)10/h3-5H2,1-2H3.
What are the key properties of ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate?
ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate has a molecular weight of 204.25 g/mol, XLogP of 0.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-methyl-4-oxo-2,3-dihydro-1,4-oxathiine-5-carboxylate is sourced from PubChem (CID 134869599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).