4,6-dimethyloxathiane 2,2-dioxide

C6H12O3S — CID 88890246

IUPAC4,6-dimethyloxathiane 2,2-dioxide
SMILESCC1CC(C)OS(=O)(=O)C1
InChIInChI=1S/C6H12O3S/c1-5-3-6(2)9-10(7,8)4-5/h5-6H,3-4H2,1-2H3
InChIKeyDPVDLSMNHIKLDR-UHFFFAOYSA-N
MW164.23 g/mol
LogP0.76
Rot. Bonds

About 4,6-dimethyloxathiane 2,2-dioxide

4,6-dimethyloxathiane 2,2-dioxide (PubChem CID 88890246) has the molecular formula C6H12O3S and a molecular weight of 164.23 g/mol. Its IUPAC name is 4,6-dimethyloxathiane 2,2-dioxide.

Molecular Properties

Compound Name4,6-dimethyloxathiane 2,2-dioxide
PubChem CID88890246
Molecular FormulaC6H12O3S
Molecular Weight164.23 g/mol
Exact Mass164.05
IUPAC Name4,6-dimethyloxathiane 2,2-dioxide
SMILESCC1CC(C)OS(=O)(=O)C1
InChIInChI=1S/C6H12O3S/c1-5-3-6(2)9-10(7,8)4-5/h5-6H,3-4H2,1-2H3
InChIKeyDPVDLSMNHIKLDR-UHFFFAOYSA-N
XLogP0.76
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500164.23
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 4,6-dimethyloxathiane 2,2-dioxide 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

4-methyl-6-[(6-methyl-2,2-dioxo-1,3,2-dioxathian-4-yl)methyl]-1,3,2-dioxathiane 2,2-dioxide
CID 146363994
4,7-dimethyl-1,3,2-dioxathiepane 2,2-dioxide
CID 18615681
(3R,4aS,7R,8aS)-3-methyl-1,1-dioxo-3,4,4a,5,6,7,8,8a-octahydrobenzo[c]oxathiin-7-ol
CID 135039955
bis(5-methyl-2,2-dioxooxathiolan-4-yl) 2-methylpropanedioate
CID 155384273
(2R)-4,6-dimethyloxan-2-ol
CID 142116366
5-methyloxathiazolidine 2,2-dioxide
CID 118588374
(5-methyl-2,2-dioxooxathiolan-4-yl) propyl carbonate
CID 90003122
(5S)-5-methyl-2,2-dioxooxathiazolidine-3-carboxylic acid
CID 87319943
2,4-dimethyloxane;methane;methanol
CID 145467505
(5-fluoro-2,2-dioxooxathiolan-4-yl) propanoate
CID 90002969
bis(5-methyl-2,2-dioxooxathiolan-4-yl) propane-2,2-disulfonate
CID 155384261
5-ethyl-3-methylthiepane 1,1-dioxide
CID 137466910

Frequently Asked Questions

What is the IUPAC name of 4,6-dimethyloxathiane 2,2-dioxide?
The IUPAC name of 4,6-dimethyloxathiane 2,2-dioxide (CID 88890246) is 4,6-dimethyloxathiane 2,2-dioxide.
What is the SMILES notation for 4,6-dimethyloxathiane 2,2-dioxide?
The canonical SMILES for 4,6-dimethyloxathiane 2,2-dioxide is CC1CC(C)OS(=O)(=O)C1.
What is the InChIKey of 4,6-dimethyloxathiane 2,2-dioxide?
The InChIKey is DPVDLSMNHIKLDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H12O3S/c1-5-3-6(2)9-10(7,8)4-5/h5-6H,3-4H2,1-2H3.
What are the key properties of 4,6-dimethyloxathiane 2,2-dioxide?
4,6-dimethyloxathiane 2,2-dioxide has a molecular weight of 164.23 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dimethyloxathiane 2,2-dioxide is sourced from PubChem (CID 88890246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).