5-acetyl-1-oxothiolane-2-carboxylic acid

C7H10O4S — CID 167518082

IUPAC5-acetyl-1-oxothiolane-2-carboxylic acid
SMILESCC(=O)C1CCC(C(=O)O)S1=O
InChIInChI=1S/C7H10O4S/c1-4(8)5-2-3-6(7(9)10)12(5)11/h5-6H,2-3H2,1H3,(H,9,10)
InChIKeyHRGPWRHEEYRUMI-UHFFFAOYSA-N
MW190.22 g/mol
LogP-0.06
Rot. Bonds2

About 5-acetyl-1-oxothiolane-2-carboxylic acid

5-acetyl-1-oxothiolane-2-carboxylic acid (PubChem CID 167518082) has the molecular formula C7H10O4S and a molecular weight of 190.22 g/mol. Its IUPAC name is 5-acetyl-1-oxothiolane-2-carboxylic acid.

Molecular Properties

Compound Name5-acetyl-1-oxothiolane-2-carboxylic acid
PubChem CID167518082
Molecular FormulaC7H10O4S
Molecular Weight190.22 g/mol
Exact Mass190.03
IUPAC Name5-acetyl-1-oxothiolane-2-carboxylic acid
SMILESCC(=O)C1CCC(C(=O)O)S1=O
InChIInChI=1S/C7H10O4S/c1-4(8)5-2-3-6(7(9)10)12(5)11/h5-6H,2-3H2,1H3,(H,9,10)
InChIKeyHRGPWRHEEYRUMI-UHFFFAOYSA-N
XLogP-0.06
TPSA71.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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bicyclo[2.1.0]pentane;2-methylpropanoic acid
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bicyclo[3.1.0]hexane;2-oxopropanoic acid
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trans-(1S,2S)-2-acetylcyclopentane-1-carboxylic acid
CID 98774560
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
(1S)-2-acetylcyclohexane-1-carboxylic acid
CID 126517131
acetic acid;cyclohexylcyclohexane
CID 67293698
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
2-acetyl-2-azabicyclo[3.2.1]octane-4-carboxylic acid
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(1S,2S,5R)-3-methyl-3-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 163490746

Frequently Asked Questions

What is the IUPAC name of 5-acetyl-1-oxothiolane-2-carboxylic acid?
The IUPAC name of 5-acetyl-1-oxothiolane-2-carboxylic acid (CID 167518082) is 5-acetyl-1-oxothiolane-2-carboxylic acid.
What is the SMILES notation for 5-acetyl-1-oxothiolane-2-carboxylic acid?
The canonical SMILES for 5-acetyl-1-oxothiolane-2-carboxylic acid is CC(=O)C1CCC(C(=O)O)S1=O.
What is the InChIKey of 5-acetyl-1-oxothiolane-2-carboxylic acid?
The InChIKey is HRGPWRHEEYRUMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10O4S/c1-4(8)5-2-3-6(7(9)10)12(5)11/h5-6H,2-3H2,1H3,(H,9,10).
What are the key properties of 5-acetyl-1-oxothiolane-2-carboxylic acid?
5-acetyl-1-oxothiolane-2-carboxylic acid has a molecular weight of 190.22 g/mol, XLogP of -0.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-acetyl-1-oxothiolane-2-carboxylic acid is sourced from PubChem (CID 167518082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).