1-oxothietane-3-carboxylic acid

C4H6O3S — CID 23270603

IUPAC1-oxothietane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)C1
InChIInChI=1S/C4H6O3S/c5-4(6)3-1-8(7)2-3/h3H,1-2H2,(H,5,6)
InChIKeyBAPWHRLTLDYYSF-UHFFFAOYSA-N
MW134.16 g/mol
LogP-0.55
Rot. Bonds1

About 1-oxothietane-3-carboxylic acid

1-oxothietane-3-carboxylic acid (PubChem CID 23270603) has the molecular formula C4H6O3S and a molecular weight of 134.16 g/mol. Its IUPAC name is 1-oxothietane-3-carboxylic acid.

Molecular Properties

Compound Name1-oxothietane-3-carboxylic acid
PubChem CID23270603
Molecular FormulaC4H6O3S
Molecular Weight134.16 g/mol
Exact Mass134.00
IUPAC Name1-oxothietane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)C1
InChIInChI=1S/C4H6O3S/c5-4(6)3-1-8(7)2-3/h3H,1-2H2,(H,5,6)
InChIKeyBAPWHRLTLDYYSF-UHFFFAOYSA-N
XLogP-0.55
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 ≤ 5-0.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Thietane-3-carboxylic acid
CID 23270602
3-Methanesulfinyl-2-methylpropanoic acid
CID 18731932
1,1-Dioxo-1lambda6-thietane-3-carboxylic acid
CID 24864054
(2S)-2-methyl-3-methylsulfinylpropanoic acid
CID 59886318
3-(2-Methylpropylsulfinyl)propanoic acid
CID 60981904
2-(2-Methylpropylsulfinyl)propanoic acid
CID 60983625
2-Methyl-3-propylsulfinylpropanoic acid
CID 61304546
2-Methyl-3-propan-2-ylsulfinylpropanoic acid
CID 61304576
3-Ethylsulfinyl-2-methylpropanoic acid
CID 61304739
(2R)-2-methyl-3-[(S)-methylsulfinyl]propanoic acid
CID 93661448
(2S)-2-methyl-3-[(S)-methylsulfinyl]propanoic acid
CID 93661450
(2R)-2-methyl-3-[(R)-methylsulfinyl]propanoic acid
CID 93661452

Frequently Asked Questions

What is the IUPAC name of 1-oxothietane-3-carboxylic acid?
The IUPAC name of 1-oxothietane-3-carboxylic acid (CID 23270603) is 1-oxothietane-3-carboxylic acid.
What is the SMILES notation for 1-oxothietane-3-carboxylic acid?
The canonical SMILES for 1-oxothietane-3-carboxylic acid is O=C(O)C1CS(=O)C1.
What is the InChIKey of 1-oxothietane-3-carboxylic acid?
The InChIKey is BAPWHRLTLDYYSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6O3S/c5-4(6)3-1-8(7)2-3/h3H,1-2H2,(H,5,6).
What are the key properties of 1-oxothietane-3-carboxylic acid?
1-oxothietane-3-carboxylic acid has a molecular weight of 134.16 g/mol, XLogP of -0.55, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxothietane-3-carboxylic acid is sourced from PubChem (CID 23270603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).