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

C6H10O5S — CID 90002753

IUPAC(3-methyl-2,2-dioxooxathiolan-4-yl) acetate
SMILESCC(=O)OC1COS(=O)(=O)C1C
InChIInChI=1S/C6H10O5S/c1-4-6(11-5(2)7)3-10-12(4,8)9/h4,6H,3H2,1-2H3
InChIKeyMRBYNHCZHVSGSU-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.33
Rot. Bonds1

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

(3-methyl-2,2-dioxooxathiolan-4-yl) acetate (PubChem CID 90002753) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is (3-methyl-2,2-dioxooxathiolan-4-yl) acetate.

Molecular Properties

Compound Name(3-methyl-2,2-dioxooxathiolan-4-yl) acetate
PubChem CID90002753
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name(3-methyl-2,2-dioxooxathiolan-4-yl) acetate
SMILESCC(=O)OC1COS(=O)(=O)C1C
InChIInChI=1S/C6H10O5S/c1-4-6(11-5(2)7)3-10-12(4,8)9/h4,6H,3H2,1-2H3
InChIKeyMRBYNHCZHVSGSU-UHFFFAOYSA-N
XLogP-0.33
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (3-methyl-2,2-dioxooxathiolan-4-yl) acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2-dimethylpropanoate
CID 90002599
(3-methyl-2,2-dioxooxathiolan-4-yl) 2,2,2-trifluoroethyl carbonate
CID 90003314
[(3R,5R,6S)-5-acetyloxy-6-methyloxan-3-yl] acetate
CID 153365049
bis(3-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
CID 155384270
[(1R,2S,4R,5S)-2,4,5-triacetyloxycyclohexyl] acetate
CID 12026265
[(4S,5R,6S)-4,5-diacetyloxy-6-methyloxan-3-yl] acetate
CID 163908102
[(3S,5S)-5-acetyloxy-4-methoxyoxan-3-yl] acetate
CID 100966636
(4-hydroxyoxolan-3-yl) acetate
CID 14785283
(1,3-dimethylpiperidin-4-yl) acetate
CID 20696711
[(1S,2R)-2-acetyloxy-4-hydroxycyclopentyl] acetate
CID 67582047
[(1R,2R,3R,4R)-2,3,4-triacetyloxycyclopentyl] acetate
CID 101209546
[(4S,5R)-4-[(4R,5S)-5-acetyloxy-1,3-dioxan-4-yl]-1,3-dioxan-5-yl] acetate
CID 121015837

Frequently Asked Questions

What is the IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) acetate?
The IUPAC name of (3-methyl-2,2-dioxooxathiolan-4-yl) acetate (CID 90002753) is (3-methyl-2,2-dioxooxathiolan-4-yl) acetate.
What is the SMILES notation for (3-methyl-2,2-dioxooxathiolan-4-yl) acetate?
The canonical SMILES for (3-methyl-2,2-dioxooxathiolan-4-yl) acetate is CC(=O)OC1COS(=O)(=O)C1C.
What is the InChIKey of (3-methyl-2,2-dioxooxathiolan-4-yl) acetate?
The InChIKey is MRBYNHCZHVSGSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c1-4-6(11-5(2)7)3-10-12(4,8)9/h4,6H,3H2,1-2H3.
What are the key properties of (3-methyl-2,2-dioxooxathiolan-4-yl) acetate?
(3-methyl-2,2-dioxooxathiolan-4-yl) acetate has a molecular weight of 194.21 g/mol, XLogP of -0.33, 1 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) acetate is sourced from PubChem (CID 90002753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).