3-methylsulfanyldioxirane-3-carboxylic acid

C3H4O4S — CID 22408795

IUPAC3-methylsulfanyldioxirane-3-carboxylic acid
SMILESCSC1(C(=O)O)OO1
InChIInChI=1S/C3H4O4S/c1-8-3(2(4)5)6-7-3/h1H3,(H,4,5)
InChIKeyLTCHCXROOZMBBM-UHFFFAOYSA-N
MW136.13 g/mol
LogP0.05
Rot. Bonds2

About 3-methylsulfanyldioxirane-3-carboxylic acid

3-methylsulfanyldioxirane-3-carboxylic acid (PubChem CID 22408795) has the molecular formula C3H4O4S and a molecular weight of 136.13 g/mol. Its IUPAC name is 3-methylsulfanyldioxirane-3-carboxylic acid.

Molecular Properties

Compound Name3-methylsulfanyldioxirane-3-carboxylic acid
PubChem CID22408795
Molecular FormulaC3H4O4S
Molecular Weight136.13 g/mol
Exact Mass135.98
IUPAC Name3-methylsulfanyldioxirane-3-carboxylic acid
SMILESCSC1(C(=O)O)OO1
InChIInChI=1S/C3H4O4S/c1-8-3(2(4)5)6-7-3/h1H3,(H,4,5)
InChIKeyLTCHCXROOZMBBM-UHFFFAOYSA-N
XLogP0.05
TPSA62.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.13
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

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2-fluoro-3-methyloxirane-2-carboxylic acid
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acetic acid;ethane
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acetic acid;ethane
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acetic acid;ethane
CID 173144363
3-(methylsulfanylmethyl)oxolane-3-carboxylic acid
CID 84655667
3,3-diethyl-1-methylsulfanylcyclobutane-1-carboxylic acid
CID 65130394
hydrogen peroxide;methylsulfanylmethane
CID 159059771
3-tert-butyl-1-methylsulfanylcyclobutane-1-carboxylic acid
CID 65131298
3-methylsulfanylpyrrolidine-3-carboxylic acid
CID 68632027

Frequently Asked Questions

What is the IUPAC name of 3-methylsulfanyldioxirane-3-carboxylic acid?
The IUPAC name of 3-methylsulfanyldioxirane-3-carboxylic acid (CID 22408795) is 3-methylsulfanyldioxirane-3-carboxylic acid.
What is the SMILES notation for 3-methylsulfanyldioxirane-3-carboxylic acid?
The canonical SMILES for 3-methylsulfanyldioxirane-3-carboxylic acid is CSC1(C(=O)O)OO1.
What is the InChIKey of 3-methylsulfanyldioxirane-3-carboxylic acid?
The InChIKey is LTCHCXROOZMBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H4O4S/c1-8-3(2(4)5)6-7-3/h1H3,(H,4,5).
What are the key properties of 3-methylsulfanyldioxirane-3-carboxylic acid?
3-methylsulfanyldioxirane-3-carboxylic acid has a molecular weight of 136.13 g/mol, XLogP of 0.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylsulfanyldioxirane-3-carboxylic acid is sourced from PubChem (CID 22408795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).