1-oxothietane-2-carboxylic acid

C4H6O3S — CID 67879589

IUPAC1-oxothietane-2-carboxylic acid
SMILESO=C(O)C1CCS1=O
InChIInChI=1S/C4H6O3S/c5-4(6)3-1-2-8(3)7/h3H,1-2H2,(H,5,6)
InChIKeyAVEKOYQNFHFSSF-UHFFFAOYSA-N
MW134.16 g/mol
LogP-0.41
Rot. Bonds1

About 1-oxothietane-2-carboxylic acid

1-oxothietane-2-carboxylic acid (PubChem CID 67879589) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is 1-oxothietane-2-carboxylic acid.

Molecular Properties

Compound Name1-oxothietane-2-carboxylic acid
PubChem CID67879589
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Name1-oxothietane-2-carboxylic acid
SMILESO=C(O)C1CCS1=O
InChIInChI=1S/C4H6O3S/c5-4(6)3-1-2-8(3)7/h3H,1-2H2,(H,5,6)
InChIKeyAVEKOYQNFHFSSF-UHFFFAOYSA-N
XLogP-0.41
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500134.16
LogP ≤ 5-0.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-acetyl-1-oxothiolane-2-carboxylic acid
CID 167518082
methyl 1-oxothiolane-2-carboxylate
CID 71337948
1-oxothiolane-2,3-diol
CID 69121007
(2R)-cyclobutane-1,2-dicarboxylic acid
CID 135193426
bicyclo[4.1.0]heptane-3-carboxylic acid
CID 13203182
(1S,4R)-bicyclo[2.2.1]heptane-2,3-dicarboxylic acid
CID 22821221
cyclopropanecarboxylic acid;hydroiodide
CID 67700319
cyclohexane-1,4-dicarboxylic acid;hydrobromide
CID 70215185
(1R,6R)-1,2,3,3a,4,5,6,6a-octahydropentalene-1,6-dicarboxylic acid
CID 94037473
bicyclo[3.2.1]octane-8-carboxylic acid
CID 69144548
4-[3-(4-carboxycyclohexyl)cyclohexyl]cyclohexane-1-carboxylic acid
CID 22445971
acetic acid;bicyclo[2.2.0]hexane;ethane
CID 123577284

Frequently Asked Questions

What is the IUPAC name of 1-oxothietane-2-carboxylic acid?
The IUPAC name of 1-oxothietane-2-carboxylic acid (CID 67879589) is 1-oxothietane-2-carboxylic acid.
What is the SMILES notation for 1-oxothietane-2-carboxylic acid?
The canonical SMILES for 1-oxothietane-2-carboxylic acid is O=C(O)C1CCS1=O.
What is the InChIKey of 1-oxothietane-2-carboxylic acid?
The InChIKey is AVEKOYQNFHFSSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S/c5-4(6)3-1-2-8(3)7/h3H,1-2H2,(H,5,6).
What are the key properties of 1-oxothietane-2-carboxylic acid?
1-oxothietane-2-carboxylic acid has a molecular weight of 134.16 g/mol, XLogP of -0.41, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxothietane-2-carboxylic acid is sourced from PubChem (CID 67879589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).