methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate

C6H10O6S — CID 90002886

IUPACmethyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate
SMILESCOC(=O)OC1C(C)COS1(=O)=O
InChIInChI=1S/C6H10O6S/c1-4-3-11-13(8,9)5(4)12-6(7)10-2/h4-5H,3H2,1-2H3
InChIKeyOHXWCADVZFSRLC-UHFFFAOYSA-N
MW210.21 g/mol
LogP0.09
Rot. Bonds1

About methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate

methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate (PubChem CID 90002886) has the molecular formula C6H10O6S and a molecular weight of 210.21 g/mol. Its IUPAC name is methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate.

Molecular Properties

Compound Namemethyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate
PubChem CID90002886
Molecular FormulaC6H10O6S
Molecular Weight210.21 g/mol
Exact Mass210.02
IUPAC Namemethyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate
SMILESCOC(=O)OC1C(C)COS1(=O)=O
InChIInChI=1S/C6H10O6S/c1-4-3-11-13(8,9)5(4)12-6(7)10-2/h4-5H,3H2,1-2H3
InChIKeyOHXWCADVZFSRLC-UHFFFAOYSA-N
XLogP0.09
TPSA78.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.21
LogP ≤ 50.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate?
The IUPAC name of methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate (CID 90002886) is methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate.
What is the SMILES notation for methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate?
The canonical SMILES for methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate is COC(=O)OC1C(C)COS1(=O)=O.
What is the InChIKey of methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate?
The InChIKey is OHXWCADVZFSRLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O6S/c1-4-3-11-13(8,9)5(4)12-6(7)10-2/h4-5H,3H2,1-2H3.
What are the key properties of methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate?
methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate has a molecular weight of 210.21 g/mol, XLogP of 0.09, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4-methyl-2,2-dioxooxathiolan-3-yl) carbonate is sourced from PubChem (CID 90002886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).