methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate

C6H8O4S — CID 10559179

IUPACmethyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate
SMILESCOC(=O)C1=C(C)S(=O)OC1
InChIInChI=1S/C6H8O4S/c1-4-5(6(7)9-2)3-10-11(4)8/h3H2,1-2H3
InChIKeyPHYNJNOYRHTXPK-UHFFFAOYSA-N
MW176.19 g/mol
LogP0.13
Rot. Bonds1

About methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate

methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate (PubChem CID 10559179) has the molecular formula C6H8O4S and a molecular weight of 176.19 g/mol. Its IUPAC name is methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate
PubChem CID10559179
Molecular FormulaC6H8O4S
Molecular Weight176.19 g/mol
Exact Mass176.01
IUPAC Namemethyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate
SMILESCOC(=O)C1=C(C)S(=O)OC1
InChIInChI=1S/C6H8O4S/c1-4-5(6(7)9-2)3-10-11(4)8/h3H2,1-2H3
InChIKeyPHYNJNOYRHTXPK-UHFFFAOYSA-N
XLogP0.13
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.19
LogP ≤ 50.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate?
The IUPAC name of methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate (CID 10559179) is methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate.
What is the SMILES notation for methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate?
The canonical SMILES for methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate is COC(=O)C1=C(C)S(=O)OC1.
What is the InChIKey of methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate?
The InChIKey is PHYNJNOYRHTXPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O4S/c1-4-5(6(7)9-2)3-10-11(4)8/h3H2,1-2H3.
What are the key properties of methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate?
methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate has a molecular weight of 176.19 g/mol, XLogP of 0.13, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-oxo-5H-oxathiole-4-carboxylate is sourced from PubChem (CID 10559179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).