5-methyl-3-oxothiolane-2-carboxylic acid;yttrium

C6H8O3SY — CID 59475903

IUPAC5-methyl-3-oxothiolane-2-carboxylic acid;yttrium
SMILESCC1CC(=O)C(C(=O)O)S1.[Y]
InChIInChI=1S/C6H8O3S.Y/c1-3-2-4(7)5(10-3)6(8)9;/h3,5H,2H2,1H3,(H,8,9);
InChIKeyLCGQVJRTMKAWRX-UHFFFAOYSA-N
MW249.10 g/mol
LogP0.53
Rot. Bonds1

About 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium

5-methyl-3-oxothiolane-2-carboxylic acid;yttrium (PubChem CID 59475903) has the molecular formula C6H8O3SY and a molecular weight of 249.10 g/mol. Its IUPAC name is 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium.

Molecular Properties

Compound Name5-methyl-3-oxothiolane-2-carboxylic acid;yttrium
PubChem CID59475903
Molecular FormulaC6H8O3SY
Molecular Weight249.10 g/mol
Exact Mass248.93
IUPAC Name5-methyl-3-oxothiolane-2-carboxylic acid;yttrium
SMILESCC1CC(=O)C(C(=O)O)S1.[Y]
InChIInChI=1S/C6H8O3S.Y/c1-3-2-4(7)5(10-3)6(8)9;/h3,5H,2H2,1H3,(H,8,9);
InChIKeyLCGQVJRTMKAWRX-UHFFFAOYSA-N
XLogP0.53
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.10
LogP ≤ 50.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-methyl-3-oxothiolane-2-carboxylate
CID 12716255
3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)
CID 158801094
3-acetyl-2-hydroxy-6-methylthian-4-one
CID 139890639
(2S)-3-oxothiolane-2-carboxylic acid
CID 70363105
3-oxocyclobutane-1,2-dicarboxylic acid
CID 135394914
(3S,6S)-3,6-dimethyldithian-4-one
CID 91750211
6-methyl-4-oxopiperidine-2-carboxylic acid
CID 78053770
(1S)-3-methyl-7-oxocyclohept-3-ene-1-carboxylic acid
CID 129409645
6-methyl-3-sulfanylthiane-2-carboxylic acid
CID 139880191
(1R,4S,5S)-6-oxo-2-thiabicyclo[3.2.0]heptane-4-carboxylic acid
CID 102391909
2-acetyl-4-oxocyclopentane-1-carboxylic acid
CID 123330818
2-methyl-5-propan-2-ylidenecyclohexane-1-carboxylic acid
CID 69136768

Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium?
The IUPAC name of 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium (CID 59475903) is 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium.
What is the SMILES notation for 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium?
The canonical SMILES for 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium is CC1CC(=O)C(C(=O)O)S1.[Y].
What is the InChIKey of 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium?
The InChIKey is LCGQVJRTMKAWRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8O3S.Y/c1-3-2-4(7)5(10-3)6(8)9;/h3,5H,2H2,1H3,(H,8,9);.
What are the key properties of 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium?
5-methyl-3-oxothiolane-2-carboxylic acid;yttrium has a molecular weight of 249.10 g/mol, XLogP of 0.53, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-oxothiolane-2-carboxylic acid;yttrium is sourced from PubChem (CID 59475903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).