3-ethyl-1,1-dioxothiane-3-carboxylic acid

C8H14O4S — CID 84779128

IUPAC3-ethyl-1,1-dioxothiane-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O4S/c1-2-8(7(9)10)4-3-5-13(11,12)6-8/h2-6H2,1H3,(H,9,10)
InChIKeyQGMRWDJUSNOGIW-UHFFFAOYSA-N
MW206.26 g/mol
LogP0.68
Rot. Bonds2

About 3-ethyl-1,1-dioxothiane-3-carboxylic acid

3-ethyl-1,1-dioxothiane-3-carboxylic acid (PubChem CID 84779128) has the molecular formula C8H14O4S and a molecular weight of 206.26 g/mol. Its IUPAC name is 3-ethyl-1,1-dioxothiane-3-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1,1-dioxothiane-3-carboxylic acid
PubChem CID84779128
Molecular FormulaC8H14O4S
Molecular Weight206.26 g/mol
Exact Mass206.06
IUPAC Name3-ethyl-1,1-dioxothiane-3-carboxylic acid
SMILESCCC1(C(=O)O)CCCS(=O)(=O)C1
InChIInChI=1S/C8H14O4S/c1-2-8(7(9)10)4-3-5-13(11,12)6-8/h2-6H2,1H3,(H,9,10)
InChIKeyQGMRWDJUSNOGIW-UHFFFAOYSA-N
XLogP0.68
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.26
LogP ≤ 50.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2,2-difluoropropyl)-1,1-dioxothiane-3-carboxylic acid
CID 115047747
3-ethyl-1,1-dioxothian-3-ol
CID 83683380
2-(1-ethylcyclopentyl)-2-oxoacetic acid
CID 66611187
1-propylcyclooctane-1-carboxylic acid
CID 80611944
1,1-dioxo-3-(2,2,2-trifluoroethyl)thiolane-3-carboxylic acid
CID 115337894
1,1-dioxo-4-propylthiane-4-carboxylic acid
CID 118669196
1-[(1-carboxycyclopentyl)methyl]cyclopentane-1-carboxylic acid
CID 19091044
1-(1,1-dioxothian-3-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 65064274
1-ethylcyclopentane-1-carboxamide
CID 55285008
1-(fluoromethyl)cycloheptane-1-carboxylic acid
CID 84766672
1-(2-ethyl-2-hydroxybutyl)cycloheptane-1-carboxylic acid
CID 114497612
3-(4-methoxybutyl)-1,1-dioxothiolane-3-carboxylic acid
CID 104650576

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,1-dioxothiane-3-carboxylic acid?
The IUPAC name of 3-ethyl-1,1-dioxothiane-3-carboxylic acid (CID 84779128) is 3-ethyl-1,1-dioxothiane-3-carboxylic acid.
What is the SMILES notation for 3-ethyl-1,1-dioxothiane-3-carboxylic acid?
The canonical SMILES for 3-ethyl-1,1-dioxothiane-3-carboxylic acid is CCC1(C(=O)O)CCCS(=O)(=O)C1.
What is the InChIKey of 3-ethyl-1,1-dioxothiane-3-carboxylic acid?
The InChIKey is QGMRWDJUSNOGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O4S/c1-2-8(7(9)10)4-3-5-13(11,12)6-8/h2-6H2,1H3,(H,9,10).
What are the key properties of 3-ethyl-1,1-dioxothiane-3-carboxylic acid?
3-ethyl-1,1-dioxothiane-3-carboxylic acid has a molecular weight of 206.26 g/mol, XLogP of 0.68, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,1-dioxothiane-3-carboxylic acid is sourced from PubChem (CID 84779128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).