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

C7H12O5S — CID 90002794

IUPAC(3-methyl-2,2-dioxooxathiolan-4-yl) propanoate
SMILESCCC(=O)OC1COS(=O)(=O)C1C
InChIInChI=1S/C7H12O5S/c1-3-7(8)12-6-4-11-13(9,10)5(6)2/h5-6H,3-4H2,1-2H3
InChIKeyKNMUQKWKBYUZHP-UHFFFAOYSA-N
MW208.23 g/mol
LogP0.06
Rot. Bonds2

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

(3-methyl-2,2-dioxooxathiolan-4-yl) propanoate (PubChem CID 90002794) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is (3-methyl-2,2-dioxooxathiolan-4-yl) propanoate.

Molecular Properties

Compound Name(3-methyl-2,2-dioxooxathiolan-4-yl) propanoate
PubChem CID90002794
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name(3-methyl-2,2-dioxooxathiolan-4-yl) propanoate
SMILESCCC(=O)OC1COS(=O)(=O)C1C
InChIInChI=1S/C7H12O5S/c1-3-7(8)12-6-4-11-13(9,10)5(6)2/h5-6H,3-4H2,1-2H3
InChIKeyKNMUQKWKBYUZHP-UHFFFAOYSA-N
XLogP0.06
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 50.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 (3-methyl-2,2-dioxooxathiolan-4-yl) propanoate?
The IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) propanoate (CID 90002794) is (3-methyl-2,2-dioxooxathiolan-4-yl) propanoate.
What is the SMILES notation for (3-methyl-2,2-dioxooxathiolan-4-yl) propanoate?
The canonical SMILES for (3-methyl-2,2-dioxooxathiolan-4-yl) propanoate is CCC(=O)OC1COS(=O)(=O)C1C.
What is the InChIKey of (3-methyl-2,2-dioxooxathiolan-4-yl) propanoate?
The InChIKey is KNMUQKWKBYUZHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-3-7(8)12-6-4-11-13(9,10)5(6)2/h5-6H,3-4H2,1-2H3.
What are the key properties of (3-methyl-2,2-dioxooxathiolan-4-yl) propanoate?
(3-methyl-2,2-dioxooxathiolan-4-yl) propanoate has a molecular weight of 208.23 g/mol, XLogP of 0.06, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-2,2-dioxooxathiolan-4-yl) propanoate is sourced from PubChem (CID 90002794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).