2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid

C6H10O5S — CID 117273724

IUPAC2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCO1
InChIInChI=1S/C6H10O5S/c7-6(8)3-5-4-12(9,10)2-1-11-5/h5H,1-4H2,(H,7,8)
InChIKeyXJBGYYYSARCOPC-UHFFFAOYSA-N
MW194.21 g/mol
LogP-0.73
Rot. Bonds2

About 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid

2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid (PubChem CID 117273724) has the molecular formula C6H10O5S and a molecular weight of 194.21 g/mol. Its IUPAC name is 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid.

Molecular Properties

Compound Name2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid
PubChem CID117273724
Molecular FormulaC6H10O5S
Molecular Weight194.21 g/mol
Exact Mass194.02
IUPAC Name2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid
SMILESO=C(O)CC1CS(=O)(=O)CCO1
InChIInChI=1S/C6H10O5S/c7-6(8)3-5-4-12(9,10)2-1-11-5/h5H,1-4H2,(H,7,8)
InChIKeyXJBGYYYSARCOPC-UHFFFAOYSA-N
XLogP-0.73
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.21
LogP ≤ 5-0.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,4-Oxathian-2-yl)acetic acid
CID 83669412
3-Methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid
CID 18467870
2-(Ethylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
CID 22054037
2-(Oxan-4-yloxymethyl)-3-propylsulfonylpropanoic acid
CID 22054042
2-Methyl-3-(oxan-4-yloxy)-2-propylsulfonylpropanoic acid
CID 69854683
3-Hydroxy-4-methanesulfonylbutanoic acid
CID 84110622
3-Hydroxy-2-methylsulfonylbutanoic acid
CID 87966761
2-Methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid
CID 12368328
3-Hydroxy-1,1-dioxothiane-4-carboxylic acid
CID 82401357
3-Hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoic acid
CID 82778230
Ethyl 3-hydroxy-4-(2-methylsulfonylethylsulfanyl)butanoate
CID 82778485
3-(1,1-Dioxothian-3-yl)oxypropanoic acid
CID 84042254

Frequently Asked Questions

What is the IUPAC name of 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid?
The IUPAC name of 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid (CID 117273724) is 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid.
What is the SMILES notation for 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid?
The canonical SMILES for 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid is O=C(O)CC1CS(=O)(=O)CCO1.
What is the InChIKey of 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid?
The InChIKey is XJBGYYYSARCOPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O5S/c7-6(8)3-5-4-12(9,10)2-1-11-5/h5H,1-4H2,(H,7,8).
What are the key properties of 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid?
2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid has a molecular weight of 194.21 g/mol, XLogP of -0.73, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,4-dioxo-1,4-oxathian-2-yl)acetic acid is sourced from PubChem (CID 117273724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).