2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid

C12H16O3S — CID 94769435

IUPAC2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid
SMILESCOc1ccc(CCSCC(=O)O)cc1C
InChIInChI=1S/C12H16O3S/c1-9-7-10(3-4-11(9)15-2)5-6-16-8-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyHFICUTIXWPLUGW-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.36
Rot. Bonds6

About 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid

2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid (PubChem CID 94769435) has the molecular formula C12H16O3S and a molecular weight of 240.32 g/mol. Its IUPAC name is 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid.

Molecular Properties

Compound Name2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid
PubChem CID94769435
Molecular FormulaC12H16O3S
Molecular Weight240.32 g/mol
Exact Mass240.08
IUPAC Name2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid
SMILESCOc1ccc(CCSCC(=O)O)cc1C
InChIInChI=1S/C12H16O3S/c1-9-7-10(3-4-11(9)15-2)5-6-16-8-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H,13,14)
InChIKeyHFICUTIXWPLUGW-UHFFFAOYSA-N
XLogP2.36
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid?
The IUPAC name of 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid (CID 94769435) is 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid.
What is the SMILES notation for 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid?
The canonical SMILES for 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid is COc1ccc(CCSCC(=O)O)cc1C.
What is the InChIKey of 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid?
The InChIKey is HFICUTIXWPLUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16O3S/c1-9-7-10(3-4-11(9)15-2)5-6-16-8-12(13)14/h3-4,7H,5-6,8H2,1-2H3,(H,13,14).
What are the key properties of 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid?
2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid has a molecular weight of 240.32 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(4-methoxy-3-methylphenyl)ethylsulfanyl]acetic acid is sourced from PubChem (CID 94769435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).