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

C6H8O3S — CID 87544579

IUPAC3,3-dimethyl-1,4-oxathiane-2,6-dione
SMILESCC1(C)SCC(=O)OC1=O
InChIInChI=1S/C6H8O3S/c1-6(2)5(8)9-4(7)3-10-6/h3H2,1-2H3
InChIKeyRSWNBRATJQQBEC-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.58
Rot. Bonds

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

3,3-dimethyl-1,4-oxathiane-2,6-dione (PubChem CID 87544579) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 3,3-dimethyl-1,4-oxathiane-2,6-dione.

Molecular Properties

Compound Name3,3-dimethyl-1,4-oxathiane-2,6-dione
PubChem CID87544579
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name3,3-dimethyl-1,4-oxathiane-2,6-dione
SMILESCC1(C)SCC(=O)OC1=O
InChIInChI=1S/C6H8O3S/c1-6(2)5(8)9-4(7)3-10-6/h3H2,1-2H3
InChIKeyRSWNBRATJQQBEC-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

3,5-Dimethyl-1,4-oxathiane-2,6-dione
CID 112756485
2-Ethoxycarbonyl-1,4-dithiane
CID 14363147
ethyl (2R)-2-acetylsulfanylpropanoate
CID 11008457
Propanoic acid, 2-(ethylthio)-, ethyl ester
CID 554558
1,4-Oxathian-2-one, 3-methyl-
CID 560339
(5R)-5-methyl-1,4-oxathian-2-one
CID 642749
(3R)-3-methyl-1,4-oxathian-2-one
CID 642751
3,3-Dimethyl-1,4-oxathian-2-one
CID 642768
5-Methyl-1,4-oxathian-2-one
CID 12391257
2-Ethylsulfanylethyl propanoate
CID 234025
3-Methyl-1,4-oxathiane-2,6-dione
CID 3474022
Ethyl 2-acetylsulfanylpropanoate
CID 10931964

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1,4-oxathiane-2,6-dione?
The IUPAC name of 3,3-dimethyl-1,4-oxathiane-2,6-dione (CID 87544579) is 3,3-dimethyl-1,4-oxathiane-2,6-dione.
What is the SMILES notation for 3,3-dimethyl-1,4-oxathiane-2,6-dione?
The canonical SMILES for 3,3-dimethyl-1,4-oxathiane-2,6-dione is CC1(C)SCC(=O)OC1=O.
What is the InChIKey of 3,3-dimethyl-1,4-oxathiane-2,6-dione?
The InChIKey is RSWNBRATJQQBEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-6(2)5(8)9-4(7)3-10-6/h3H2,1-2H3.
What are the key properties of 3,3-dimethyl-1,4-oxathiane-2,6-dione?
3,3-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 3,3-dimethyl-1,4-oxathiane-2,6-dione is sourced from PubChem (CID 87544579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).