3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid

C13H16O4S — CID 661152

IUPAC3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(C(C)=O)cc1CSCCC(=O)O
InChIInChI=1S/C13H16O4S/c1-9(14)10-3-4-12(17-2)11(7-10)8-18-6-5-13(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyFCXJUMVAVIWORZ-UHFFFAOYSA-N
MW268.33 g/mol
LogP2.61
Rot. Bonds7

About 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid

3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid (PubChem CID 661152) has the molecular formula C13H16O4S and a molecular weight of 268.33 g/mol. Its IUPAC name is 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid.

Molecular Properties

Compound Name3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid
PubChem CID661152
Molecular FormulaC13H16O4S
Molecular Weight268.33 g/mol
Exact Mass268.08
IUPAC Name3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid
SMILESCOc1ccc(C(C)=O)cc1CSCCC(=O)O
InChIInChI=1S/C13H16O4S/c1-9(14)10-3-4-12(17-2)11(7-10)8-18-6-5-13(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16)
InChIKeyFCXJUMVAVIWORZ-UHFFFAOYSA-N
XLogP2.61
TPSA63.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.33
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid?
The IUPAC name of 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid (CID 661152) is 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid.
What is the SMILES notation for 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid?
The canonical SMILES for 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid is COc1ccc(C(C)=O)cc1CSCCC(=O)O.
What is the InChIKey of 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid?
The InChIKey is FCXJUMVAVIWORZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16O4S/c1-9(14)10-3-4-12(17-2)11(7-10)8-18-6-5-13(15)16/h3-4,7H,5-6,8H2,1-2H3,(H,15,16).
What are the key properties of 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid?
3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid has a molecular weight of 268.33 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]propanoic acid is sourced from PubChem (CID 661152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).