methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate

C5H8O5S — CID 53411487

IUPACmethyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCOC(=O)C1(C)COS(=O)O1
InChIInChI=1S/C5H8O5S/c1-5(4(6)8-2)3-9-11(7)10-5/h3H2,1-2H3
InChIKeyZNKJPPOJNAEQTB-UHFFFAOYSA-N
MW180.18 g/mol
LogP-0.46
Rot. Bonds1

About methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate

methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate (PubChem CID 53411487) has the molecular formula C5H8O5S and a molecular weight of 180.18 g/mol. Its IUPAC name is methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate.

Molecular Properties

Compound Namemethyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate
PubChem CID53411487
Molecular FormulaC5H8O5S
Molecular Weight180.18 g/mol
Exact Mass180.01
IUPAC Namemethyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate
SMILESCOC(=O)C1(C)COS(=O)O1
InChIInChI=1S/C5H8O5S/c1-5(4(6)8-2)3-9-11(7)10-5/h3H2,1-2H3
InChIKeyZNKJPPOJNAEQTB-UHFFFAOYSA-N
XLogP-0.46
TPSA61.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.18
LogP ≤ 5-0.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The IUPAC name of methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate (CID 53411487) is methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate.
What is the SMILES notation for methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The canonical SMILES for methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate is COC(=O)C1(C)COS(=O)O1.
What is the InChIKey of methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
The InChIKey is ZNKJPPOJNAEQTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H8O5S/c1-5(4(6)8-2)3-9-11(7)10-5/h3H2,1-2H3.
What are the key properties of methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate?
methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate has a molecular weight of 180.18 g/mol, XLogP of -0.46, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methyl-2-oxo-1,3,2-dioxathiolane-4-carboxylate is sourced from PubChem (CID 53411487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).