4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one

C11H18O8S2 — CID 86736237

IUPAC4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one
SMILESCC(C)CC1CS(=O)(=O)OC1=O.CC1CS(=O)(=O)OC1=O
InChIInChI=1S/C7H12O4S.C4H6O4S/c1-5(2)3-6-4-12(9,10)11-7(6)8;1-3-2-9(6,7)8-4(3)5/h5-6H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyRBUFBHWWYWNMBW-UHFFFAOYSA-N
MW342.39 g/mol
LogP0.04
Rot. Bonds2

About 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one

4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one (PubChem CID 86736237) has the molecular formula C11H18O8S2 and a molecular weight of 342.39 g/mol. Its IUPAC name is 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one.

Molecular Properties

Compound Name4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one
PubChem CID86736237
Molecular FormulaC11H18O8S2
Molecular Weight342.39 g/mol
Exact Mass342.04
IUPAC Name4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one
SMILESCC(C)CC1CS(=O)(=O)OC1=O.CC1CS(=O)(=O)OC1=O
InChIInChI=1S/C7H12O4S.C4H6O4S/c1-5(2)3-6-4-12(9,10)11-7(6)8;1-3-2-9(6,7)8-4(3)5/h5-6H,3-4H2,1-2H3;3H,2H2,1H3
InChIKeyRBUFBHWWYWNMBW-UHFFFAOYSA-N
XLogP0.04
TPSA120.88 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one?
The IUPAC name of 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one (CID 86736237) is 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one.
What is the SMILES notation for 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one?
The canonical SMILES for 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one is CC(C)CC1CS(=O)(=O)OC1=O.CC1CS(=O)(=O)OC1=O.
What is the InChIKey of 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one?
The InChIKey is RBUFBHWWYWNMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S.C4H6O4S/c1-5(2)3-6-4-12(9,10)11-7(6)8;1-3-2-9(6,7)8-4(3)5/h5-6H,3-4H2,1-2H3;3H,2H2,1H3.
What are the key properties of 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one?
4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one has a molecular weight of 342.39 g/mol, XLogP of 0.04, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,2-dioxooxathiolan-5-one;4-(2-methylpropyl)-2,2-dioxooxathiolan-5-one is sourced from PubChem (CID 86736237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).