8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid

C16H24O3S — CID 19878826

IUPAC8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid
SMILESCOCCCCCCC(Sc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H24O3S/c1-13-8-10-14(11-9-13)20-15(16(17)18)7-5-3-4-6-12-19-2/h8-11,15H,3-7,12H2,1-2H3,(H,17,18)
InChIKeyZQQKTXKFKILQSV-UHFFFAOYSA-N
MW296.43 g/mol
LogP4.14
Rot. Bonds10

About 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid

8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid (PubChem CID 19878826) has the molecular formula C16H24O3S and a molecular weight of 296.43 g/mol. Its IUPAC name is 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid.

Molecular Properties

Compound Name8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid
PubChem CID19878826
Molecular FormulaC16H24O3S
Molecular Weight296.43 g/mol
Exact Mass296.14
IUPAC Name8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid
SMILESCOCCCCCCC(Sc1ccc(C)cc1)C(=O)O
InChIInChI=1S/C16H24O3S/c1-13-8-10-14(11-9-13)20-15(16(17)18)7-5-3-4-6-12-19-2/h8-11,15H,3-7,12H2,1-2H3,(H,17,18)
InChIKeyZQQKTXKFKILQSV-UHFFFAOYSA-N
XLogP4.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.43
LogP ≤ 54.14
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 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid?
The IUPAC name of 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid (CID 19878826) is 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid.
What is the SMILES notation for 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid?
The canonical SMILES for 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid is COCCCCCCC(Sc1ccc(C)cc1)C(=O)O.
What is the InChIKey of 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid?
The InChIKey is ZQQKTXKFKILQSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24O3S/c1-13-8-10-14(11-9-13)20-15(16(17)18)7-5-3-4-6-12-19-2/h8-11,15H,3-7,12H2,1-2H3,(H,17,18).
What are the key properties of 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid?
8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid has a molecular weight of 296.43 g/mol, XLogP of 4.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-2-(4-methylphenyl)sulfanyloctanoic acid is sourced from PubChem (CID 19878826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).