3-methoxy-1,1-dioxothiane-4-carboxylic acid

C7H12O5S — CID 84780153

IUPAC3-methoxy-1,1-dioxothiane-4-carboxylic acid
SMILESCOC1CS(=O)(=O)CCC1C(=O)O
InChIInChI=1S/C7H12O5S/c1-12-6-4-13(10,11)3-2-5(6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyVEGWGMWTXDEEJY-UHFFFAOYSA-N
MW208.23 g/mol
LogP-0.48
Rot. Bonds2

About 3-methoxy-1,1-dioxothiane-4-carboxylic acid

3-methoxy-1,1-dioxothiane-4-carboxylic acid (PubChem CID 84780153) has the molecular formula C7H12O5S and a molecular weight of 208.23 g/mol. Its IUPAC name is 3-methoxy-1,1-dioxothiane-4-carboxylic acid.

Molecular Properties

Compound Name3-methoxy-1,1-dioxothiane-4-carboxylic acid
PubChem CID84780153
Molecular FormulaC7H12O5S
Molecular Weight208.23 g/mol
Exact Mass208.04
IUPAC Name3-methoxy-1,1-dioxothiane-4-carboxylic acid
SMILESCOC1CS(=O)(=O)CCC1C(=O)O
InChIInChI=1S/C7H12O5S/c1-12-6-4-13(10,11)3-2-5(6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyVEGWGMWTXDEEJY-UHFFFAOYSA-N
XLogP-0.48
TPSA80.67 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.23
LogP ≤ 5-0.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4,4-Dioxo-1,4lambda6-oxathian-2-yl)acetic acid
CID 117273724
Ethyl 2-fluoro-2-(4-hydroxy-1,1-dioxothian-4-yl)acetate
CID 79367021
Methyl 3-hydroxy-1,1-dioxo-4-(2,2,2-trifluoroethyl)thiane-4-carboxylate
CID 84814815
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
Methyl 4-(1-hydroxyethyl)-1,1-dioxothiane-4-carboxylate
CID 118175841
Methyl 2-(1,1-dioxothian-4-yl)-3-hydroxybutanoate
CID 123164565
4-(Hydroxymethyl)-1,1-dioxo-1lambda6-thiane-4-carboxylic acid
CID 164053316
2-Methyl-4,4-dioxo-1,4-oxathiane-3-carboxylic acid
CID 12368328
2-(Methylsulfonylmethyl)-3-(oxan-4-yloxy)propanoic acid
CID 22179902
Ethyl 2-(4-hydroxy-1,1-dioxo-1lambda6-thian-4-yl)acetate
CID 62393802

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1,1-dioxothiane-4-carboxylic acid?
The IUPAC name of 3-methoxy-1,1-dioxothiane-4-carboxylic acid (CID 84780153) is 3-methoxy-1,1-dioxothiane-4-carboxylic acid.
What is the SMILES notation for 3-methoxy-1,1-dioxothiane-4-carboxylic acid?
The canonical SMILES for 3-methoxy-1,1-dioxothiane-4-carboxylic acid is COC1CS(=O)(=O)CCC1C(=O)O.
What is the InChIKey of 3-methoxy-1,1-dioxothiane-4-carboxylic acid?
The InChIKey is VEGWGMWTXDEEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O5S/c1-12-6-4-13(10,11)3-2-5(6)7(8)9/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 3-methoxy-1,1-dioxothiane-4-carboxylic acid?
3-methoxy-1,1-dioxothiane-4-carboxylic acid has a molecular weight of 208.23 g/mol, XLogP of -0.48, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1,1-dioxothiane-4-carboxylic acid is sourced from PubChem (CID 84780153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).