2-ethyl-1,1-dioxothiolane-3-carboxylic acid

C7H12O4S — CID 58293939

IUPAC2-ethyl-1,1-dioxothiolane-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCS1(=O)=O
InChIInChI=1S/C7H12O4S/c1-2-6-5(7(8)9)3-4-12(6,10)11/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyDFTDGXNIJFHOAG-UHFFFAOYSA-N
MW192.24 g/mol
LogP0.28
Rot. Bonds2

About 2-ethyl-1,1-dioxothiolane-3-carboxylic acid

2-ethyl-1,1-dioxothiolane-3-carboxylic acid (PubChem CID 58293939) has the molecular formula C7H12O4S and a molecular weight of 192.24 g/mol. Its IUPAC name is 2-ethyl-1,1-dioxothiolane-3-carboxylic acid.

Molecular Properties

Compound Name2-ethyl-1,1-dioxothiolane-3-carboxylic acid
PubChem CID58293939
Molecular FormulaC7H12O4S
Molecular Weight192.24 g/mol
Exact Mass192.05
IUPAC Name2-ethyl-1,1-dioxothiolane-3-carboxylic acid
SMILESCCC1C(C(=O)O)CCS1(=O)=O
InChIInChI=1S/C7H12O4S/c1-2-6-5(7(8)9)3-4-12(6,10)11/h5-6H,2-4H2,1H3,(H,8,9)
InChIKeyDFTDGXNIJFHOAG-UHFFFAOYSA-N
XLogP0.28
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.24
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,1-dioxothiolane-3-carboxylic acid?
The IUPAC name of 2-ethyl-1,1-dioxothiolane-3-carboxylic acid (CID 58293939) is 2-ethyl-1,1-dioxothiolane-3-carboxylic acid.
What is the SMILES notation for 2-ethyl-1,1-dioxothiolane-3-carboxylic acid?
The canonical SMILES for 2-ethyl-1,1-dioxothiolane-3-carboxylic acid is CCC1C(C(=O)O)CCS1(=O)=O.
What is the InChIKey of 2-ethyl-1,1-dioxothiolane-3-carboxylic acid?
The InChIKey is DFTDGXNIJFHOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12O4S/c1-2-6-5(7(8)9)3-4-12(6,10)11/h5-6H,2-4H2,1H3,(H,8,9).
What are the key properties of 2-ethyl-1,1-dioxothiolane-3-carboxylic acid?
2-ethyl-1,1-dioxothiolane-3-carboxylic acid has a molecular weight of 192.24 g/mol, XLogP of 0.28, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,1-dioxothiolane-3-carboxylic acid is sourced from PubChem (CID 58293939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).