3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)

C18H26O10S3Y4 — CID 158801094

IUPAC3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)
SMILESCC(CC(=O)O)SCC(=O)O.CC1CC(=O)C(C(=O)O)S1.CC1SCC(=O)C1C(=O)O.[Y].[Y].[Y].[Y]
InChIInChI=1S/C6H10O4S.2C6H8O3S.4Y/c1-4(2-5(7)8)11-3-6(9)10;1-3-5(6(8)9)4(7)2-10-3;1-3-2-4(7)5(10-3)6(8)9;;;;/h4H,2-3H2,1H3,(H,7,8)(H,9,10);2*3,5H,2H2,1H3,(H,8,9);;;;
InChIKeyFLUJIOHHVRXLBE-UHFFFAOYSA-N
MW854.22 g/mol
LogP1.58
Rot. Bonds7

About 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)

3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium) (PubChem CID 158801094) has the molecular formula C18H26O10S3Y4 and a molecular weight of 854.22 g/mol. Its IUPAC name is 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium).

Molecular Properties

Compound Name3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)
PubChem CID158801094
Molecular FormulaC18H26O10S3Y4
Molecular Weight854.22 g/mol
Exact Mass853.69
IUPAC Name3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)
SMILESCC(CC(=O)O)SCC(=O)O.CC1CC(=O)C(C(=O)O)S1.CC1SCC(=O)C1C(=O)O.[Y].[Y].[Y].[Y]
InChIInChI=1S/C6H10O4S.2C6H8O3S.4Y/c1-4(2-5(7)8)11-3-6(9)10;1-3-5(6(8)9)4(7)2-10-3;1-3-2-4(7)5(10-3)6(8)9;;;;/h4H,2-3H2,1H3,(H,7,8)(H,9,10);2*3,5H,2H2,1H3,(H,8,9);;;;
InChIKeyFLUJIOHHVRXLBE-UHFFFAOYSA-N
XLogP1.58
TPSA183.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500854.22
LogP ≤ 51.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-methyl-3-oxothiolane-2-carboxylic acid;yttrium
CID 59475903
ethyl 5-methyl-3-oxothiolane-2-carboxylate
CID 12716255
3-(2,3-dihydro-1-benzofuran-2-ylmethylsulfanyl)butanoic acid
CID 66348378
3-[2-[1-(2-bicyclo[2.2.1]heptanyl)ethylamino]-2-oxoethyl]sulfanylbutanoic acid
CID 66136047
3-[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66138511
3-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanylbutanoic acid
CID 66138921
3-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]sulfanylbutanoic acid
CID 66138743
3-(2-amino-2-methylpropyl)sulfanylbutanoic acid
CID 66229438
(2S)-3-oxothiolane-2-carboxylic acid
CID 70363105
3-(2-aminoethylsulfanyl)butanoic acid
CID 61320284
3-acetyl-2-hydroxy-6-methylthian-4-one
CID 139890639
3-[4-(aminomethyl)-2-oxopyrrolidin-1-yl]butanoic acid
CID 168658772

Frequently Asked Questions

What is the IUPAC name of 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)?
The IUPAC name of 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium) (CID 158801094) is 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium).
What is the SMILES notation for 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)?
The canonical SMILES for 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium) is CC(CC(=O)O)SCC(=O)O.CC1CC(=O)C(C(=O)O)S1.CC1SCC(=O)C1C(=O)O.[Y].[Y].[Y].[Y].
What is the InChIKey of 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)?
The InChIKey is FLUJIOHHVRXLBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10O4S.2C6H8O3S.4Y/c1-4(2-5(7)8)11-3-6(9)10;1-3-5(6(8)9)4(7)2-10-3;1-3-2-4(7)5(10-3)6(8)9;;;;/h4H,2-3H2,1H3,(H,7,8)(H,9,10);2*3,5H,2H2,1H3,(H,8,9);;;;.
What are the key properties of 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium)?
3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium) has a molecular weight of 854.22 g/mol, XLogP of 1.58, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(carboxymethylsulfanyl)butanoic acid;2-methyl-4-oxothiolane-3-carboxylic acid;5-methyl-3-oxothiolane-2-carboxylic acid;tetrakis(yttrium) is sourced from PubChem (CID 158801094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).