2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid

C14H16O5S — CID 11380916

IUPAC2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)c(C)c1
InChIInChI=1S/C14H16O5S/c1-8-3-4-10(9(2)5-8)11(15)6-12(14(18)19)20-7-13(16)17/h3-5,12H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDSKWGGYQAFVEKH-UHFFFAOYSA-N
MW296.34 g/mol
LogP2.15
Rot. Bonds7

About 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid

2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid (PubChem CID 11380916) has the molecular formula C14H16O5S and a molecular weight of 296.34 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
PubChem CID11380916
Molecular FormulaC14H16O5S
Molecular Weight296.34 g/mol
Exact Mass296.07
IUPAC Name2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid
SMILESCc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)c(C)c1
InChIInChI=1S/C14H16O5S/c1-8-3-4-10(9(2)5-8)11(15)6-12(14(18)19)20-7-13(16)17/h3-5,12H,6-7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyDSKWGGYQAFVEKH-UHFFFAOYSA-N
XLogP2.15
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Esonarimod
CID 127998
4-(2,5-Dimethylphenyl)-4-oxobutanoic acid
CID 220095
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CID 96145
4-(4-Tert-butylphenyl)-4-oxobutanoic acid
CID 2064037
4-(4-Methylphenyl)-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 2729589
3-[(1,4-Dioxo-1,4-dihydronaphthalen-2-yl)sulfanyl]propanoic acid
CID 320851
4-Oxo-4-(4-propylphenyl)butanoic acid
CID 725542
4-[4-(Tert-butyl)phenyl]-2-[(4-methylphenyl)sulfanyl]-4-oxobutanoic acid
CID 4253856
Acetic acid, [(1,4-dihydro-1,4-dioxo-2-naphthalenyl)thio]-
CID 5279656
3-(2,4-Dimethylbenzoyl)Propionic Acid
CID 294533
2-(Carboxymethylsulfanyl)-4-[2,5-di(propan-2-yl)phenyl]-4-oxobutanoic acid
CID 11394035
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CID 11473625

Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid (CID 11380916) is 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid is Cc1ccc(C(=O)CC(SCC(=O)O)C(=O)O)c(C)c1.
What is the InChIKey of 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid?
The InChIKey is DSKWGGYQAFVEKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16O5S/c1-8-3-4-10(9(2)5-8)11(15)6-12(14(18)19)20-7-13(16)17/h3-5,12H,6-7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid?
2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid has a molecular weight of 296.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-4-(2,4-dimethylphenyl)-4-oxobutanoic acid is sourced from PubChem (CID 11380916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).