1,4-oxathiane 4,4-dioxide

C4H8O3S — CID 7878

IUPAC1,4-oxathiane 4,4-dioxide
SMILESO=S1(=O)CCOCC1
InChIInChI=1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2
InChIKeyWWRUZECKUVNAPB-UHFFFAOYSA-N
MW136.17 g/mol
LogP-0.57
Rot. Bonds

About 1,4-oxathiane 4,4-dioxide

1,4-oxathiane 4,4-dioxide (PubChem CID 7878) has the molecular formula C4H8O3S and a molecular weight of 136.17 g/mol. Its IUPAC name is 1,4-oxathiane 4,4-dioxide.

Molecular Properties

Compound Name1,4-oxathiane 4,4-dioxide
PubChem CID7878
Molecular FormulaC4H8O3S
Molecular Weight136.17 g/mol
Exact Mass136.02
IUPAC Name1,4-oxathiane 4,4-dioxide
SMILESO=S1(=O)CCOCC1
InChIInChI=1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2
InChIKeyWWRUZECKUVNAPB-UHFFFAOYSA-N
XLogP-0.57
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.17
LogP ≤ 5-0.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-Methyl-1,4-oxathiane 4,4-dioxide
CID 2806244
1,4-Oxathiane oxide
CID 231462
1-Ethoxy-2-methylsulfonylethane
CID 57638474
1-Ethanesulfonyl-2-methoxy-ethane
CID 58973659
(3S,5R)-3,5-bis(iodomethyl)-1,4-oxathiane 4,4-dioxide
CID 10070479
2-(1,4-Oxathian-2-ylsulfonyl)-1,4-oxathiane
CID 90923210
2,6-Dimethyl-1,4-oxathiane 4,4-dioxide
CID 242801
2,2-Dimethyl-1,3-oxathiane 3,3-dioxide
CID 13600986
2-Ethyl-1,4-oxathiane 4,4-dioxide
CID 21102833
2-Ethyl-6-methyl-1,4-oxathiane 4,4-dioxide
CID 21102834
3,3-Dimethyl-1,4-oxathiane 4,4-dioxide
CID 22093374
1-Ethoxy-2-ethylsulfonylethane
CID 54573656

Frequently Asked Questions

What is the IUPAC name of 1,4-oxathiane 4,4-dioxide?
The IUPAC name of 1,4-oxathiane 4,4-dioxide (CID 7878) is 1,4-oxathiane 4,4-dioxide.
What is the SMILES notation for 1,4-oxathiane 4,4-dioxide?
The canonical SMILES for 1,4-oxathiane 4,4-dioxide is O=S1(=O)CCOCC1.
What is the InChIKey of 1,4-oxathiane 4,4-dioxide?
The InChIKey is WWRUZECKUVNAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H8O3S/c5-8(6)3-1-7-2-4-8/h1-4H2.
What are the key properties of 1,4-oxathiane 4,4-dioxide?
1,4-oxathiane 4,4-dioxide has a molecular weight of 136.17 g/mol, XLogP of -0.57, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-oxathiane 4,4-dioxide is sourced from PubChem (CID 7878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).