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

C6H8O3S — CID 171383555

IUPAC3,6-dimethyl-1,4-oxathiane-2,5-dione
SMILESCC1OC(=O)C(C)SC1=O
InChIInChI=1S/C6H8O3S/c1-3-6(8)10-4(2)5(7)9-3/h3-4H,1-2H3
InChIKeyQLGGMZHHLROSPN-UHFFFAOYSA-N
MW160.19 g/mol
LogP0.58
Rot. Bonds

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

3,6-dimethyl-1,4-oxathiane-2,5-dione (PubChem CID 171383555) has the molecular formula C6H8O3S and a molecular weight of 160.19 g/mol. Its IUPAC name is 3,6-dimethyl-1,4-oxathiane-2,5-dione.

Molecular Properties

Compound Name3,6-dimethyl-1,4-oxathiane-2,5-dione
PubChem CID171383555
Molecular FormulaC6H8O3S
Molecular Weight160.19 g/mol
Exact Mass160.02
IUPAC Name3,6-dimethyl-1,4-oxathiane-2,5-dione
SMILESCC1OC(=O)C(C)SC1=O
InChIInChI=1S/C6H8O3S/c1-3-6(8)10-4(2)5(7)9-3/h3-4H,1-2H3
InChIKeyQLGGMZHHLROSPN-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': 'thioester', 'substructure': 'N/A'}

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Related Compounds

S-Methyl 2-(acetyloxy)propanethioate
CID 57509249
Methylthio 2-(propionyloxy) propionate
CID 20831779
Thian-4-yl acetate
CID 294829
(r)-6-Methyl-[1,4]oxathian-2-one
CID 642750
3-Acetoxythiacyclohexane
CID 538721
2-Ethoxycarbonyl-1,4-dithiane
CID 14363147
6-Methyl-1,4-oxathian-2-one
CID 560301
1-(1,3-Oxathian-2-yl)ethanone
CID 12688715
(r)-3-Di-methylsulfonio-2-methoxypropanoate
CID 23427956
2,2-Dimethyl-1,3-oxathian-5-one
CID 134854103
Ethyl 3-[bromo(dimethyl)-lambda4-sulfanyl]-2-oxopropanoate
CID 134994902
6-Methyl-1,4-oxathiane-2,5-dione
CID 171383826

Frequently Asked Questions

What is the IUPAC name of 3,6-dimethyl-1,4-oxathiane-2,5-dione?
The IUPAC name of 3,6-dimethyl-1,4-oxathiane-2,5-dione (CID 171383555) is 3,6-dimethyl-1,4-oxathiane-2,5-dione.
What is the SMILES notation for 3,6-dimethyl-1,4-oxathiane-2,5-dione?
The canonical SMILES for 3,6-dimethyl-1,4-oxathiane-2,5-dione is CC1OC(=O)C(C)SC1=O.
What is the InChIKey of 3,6-dimethyl-1,4-oxathiane-2,5-dione?
The InChIKey is QLGGMZHHLROSPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S/c1-3-6(8)10-4(2)5(7)9-3/h3-4H,1-2H3.
What are the key properties of 3,6-dimethyl-1,4-oxathiane-2,5-dione?
3,6-dimethyl-1,4-oxathiane-2,5-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 3,6-dimethyl-1,4-oxathiane-2,5-dione is sourced from PubChem (CID 171383555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).