2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid

C12H14O4S — CID 54137671

IUPAC2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
SMILESCSc1ccc(CC(C)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-12(10(13)14,11(15)16)7-8-3-5-9(17-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNYVWUWXTVGLHQE-UHFFFAOYSA-N
MW254.31 g/mol
LogP2.13
Rot. Bonds5

About 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid

2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid (PubChem CID 54137671) has the molecular formula C12H14O4S and a molecular weight of 254.31 g/mol. Its IUPAC name is 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
PubChem CID54137671
Molecular FormulaC12H14O4S
Molecular Weight254.31 g/mol
Exact Mass254.06
IUPAC Name2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid
SMILESCSc1ccc(CC(C)(C(=O)O)C(=O)O)cc1
InChIInChI=1S/C12H14O4S/c1-12(10(13)14,11(15)16)7-8-3-5-9(17-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16)
InChIKeyNYVWUWXTVGLHQE-UHFFFAOYSA-N
XLogP2.13
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-chloro-2-methyl-3-(4-methylsulfanylphenyl)propanoate
CID 21327905
2-[(4-fluorophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899520
2-hydroxy-2-methyl-3-(4-methylsulfanylanilino)propanoic acid
CID 104643663
2-bromo-3-[4-(2-bromo-2-carboxypropyl)phenyl]-2-methylpropanoic acid
CID 170340891
2-[(6-chloro-3-pyridinyl)methyl]-2-methylpropanedioic acid
CID 54283815
3,3-dimethyl-4-(4-methylsulfanylphenyl)butan-1-amine
CID 116925151
2-(dimethylamino)-2-methyl-3-(4-methylphenyl)-1-(4-methylsulfanylphenyl)propan-1-one
CID 19049409
2-ethyl-2-[[(4-methylsulfanylphenyl)methylamino]methyl]butanoic acid
CID 122129227
2-(diethylamino)-2-(4-methylsulfanylphenyl)propanoic acid
CID 43803729
2-[(4-iodophenyl)methyl]-3-methoxy-2-methyl-3-oxopropanoic acid
CID 114899572
2-[(4-methylsulfanylphenyl)methyl]-3-oxobutanoic acid
CID 172849311
S-[(4-methylsulfanylphenyl)methyl] ethanethioate
CID 130358219

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid?
The IUPAC name of 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid (CID 54137671) is 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid?
The canonical SMILES for 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid is CSc1ccc(CC(C)(C(=O)O)C(=O)O)cc1.
What is the InChIKey of 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid?
The InChIKey is NYVWUWXTVGLHQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14O4S/c1-12(10(13)14,11(15)16)7-8-3-5-9(17-2)6-4-8/h3-6H,7H2,1-2H3,(H,13,14)(H,15,16).
What are the key properties of 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid?
2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid has a molecular weight of 254.31 g/mol, XLogP of 2.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(4-methylsulfanylphenyl)methyl]propanedioic acid is sourced from PubChem (CID 54137671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).