3,5-dimethyl-1,4-oxathiane-2,6-dione

C6H8O3S — CID 112756485

IUPAC3,5-dimethyl-1,4-oxathiane-2,6-dione
SMILESCC1SC(C)C(=O)OC1=O
InChIInChI=1S/C6H8O3S/c1-3-5(7)9-6(8)4(2)10-3/h3-4H,1-2H3
InChIKeyWEIPNKQYQWXLPB-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.58
Rot. Bonds

About 3,5-dimethyl-1,4-oxathiane-2,6-dione

3,5-dimethyl-1,4-oxathiane-2,6-dione (PubChem CID 112756485) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 3,5-dimethyl-1,4-oxathiane-2,6-dione.

Molecular Properties

Compound Name3,5-dimethyl-1,4-oxathiane-2,6-dione
PubChem CID112756485
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name3,5-dimethyl-1,4-oxathiane-2,6-dione
SMILESCC1SC(C)C(=O)OC1=O
InChIInChI=1S/C6H8O3S/c1-3-5(7)9-6(8)4(2)10-3/h3-4H,1-2H3
InChIKeyWEIPNKQYQWXLPB-UHFFFAOYSA-N
XLogP0.58
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500160.19
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1,4-Oxathiane-2,6-dione
CID 137871
3,3-Dimethyl-1,4-oxathiane-2,6-dione
CID 87544579
Ethyl 3-ethylsulfanylpropanoate
CID 222484
2-Ethoxycarbonyl-1,4-dithiane
CID 14363147
Methyl 2-(1,3-dithian-2-yl)acetate
CID 10535770
ethyl (2R)-2-acetylsulfanylpropanoate
CID 11008457
Methyl 2-propan-2-ylsulfanylpropanoate
CID 14364613
Ethyl 3-acetylsulfanylpropanoate
CID 14405986
Diethylsulfoniopropionate
CID 129662482
Propanoic acid, 2-(ethylthio)-, ethyl ester
CID 554558
2,2,4-Trimethyl-1,3-oxathiolan-5-one
CID 13115582
(r)-2-Methyl-dimethylsulfoniopropionate
CID 136664412

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1,4-oxathiane-2,6-dione?
The IUPAC name of 3,5-dimethyl-1,4-oxathiane-2,6-dione (CID 112756485) is 3,5-dimethyl-1,4-oxathiane-2,6-dione.
What is the SMILES notation for 3,5-dimethyl-1,4-oxathiane-2,6-dione?
The canonical SMILES for 3,5-dimethyl-1,4-oxathiane-2,6-dione is CC1SC(C)C(=O)OC1=O.
What is the InChIKey of 3,5-dimethyl-1,4-oxathiane-2,6-dione?
The InChIKey is WEIPNKQYQWXLPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-3-5(7)9-6(8)4(2)10-3/h3-4H,1-2H3.
What are the key properties of 3,5-dimethyl-1,4-oxathiane-2,6-dione?
3,5-dimethyl-1,4-oxathiane-2,6-dione has a molecular weight of 160.19 g/mol, XLogP of 0.58, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1,4-oxathiane-2,6-dione is sourced from PubChem (CID 112756485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).