2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid

C12H12O5S — CID 10061555

IUPAC2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid
SMILESO=C(O)CSC(CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H12O5S/c13-9(8-4-2-1-3-5-8)6-10(12(16)17)18-7-11(14)15/h1-5,10H,6-7H2,(H,14,15)(H,16,17)
InChIKeySQEDQFNEQSTKSQ-UHFFFAOYSA-N
MW268.29 g/mol
LogP1.53
Rot. Bonds7

About 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid

2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid (PubChem CID 10061555) has the molecular formula C12H12O5S and a molecular weight of 268.29 g/mol. Its IUPAC name is 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid.

Molecular Properties

Compound Name2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid
PubChem CID10061555
Molecular FormulaC12H12O5S
Molecular Weight268.29 g/mol
Exact Mass268.04
IUPAC Name2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid
SMILESO=C(O)CSC(CC(=O)c1ccccc1)C(=O)O
InChIInChI=1S/C12H12O5S/c13-9(8-4-2-1-3-5-8)6-10(12(16)17)18-7-11(14)15/h1-5,10H,6-7H2,(H,14,15)(H,16,17)
InChIKeySQEDQFNEQSTKSQ-UHFFFAOYSA-N
XLogP1.53
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.29
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid?
The IUPAC name of 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid (CID 10061555) is 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid.
What is the SMILES notation for 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid?
The canonical SMILES for 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid is O=C(O)CSC(CC(=O)c1ccccc1)C(=O)O.
What is the InChIKey of 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid?
The InChIKey is SQEDQFNEQSTKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12O5S/c13-9(8-4-2-1-3-5-8)6-10(12(16)17)18-7-11(14)15/h1-5,10H,6-7H2,(H,14,15)(H,16,17).
What are the key properties of 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid?
2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid has a molecular weight of 268.29 g/mol, XLogP of 1.53, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(carboxymethylsulfanyl)-4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 10061555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).