6-(4-methoxyphenyl)sulfanylhexanoic acid

C13H18O3S — CID 24797502

IUPAC6-(4-methoxyphenyl)sulfanylhexanoic acid
SMILESCOc1ccc(SCCCCCC(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-16-11-6-8-12(9-7-11)17-10-4-2-3-5-13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKeyCSEJQDKFRRVFPS-UHFFFAOYSA-N
MW254.35 g/mol
LogP3.43
Rot. Bonds8

About 6-(4-methoxyphenyl)sulfanylhexanoic acid

6-(4-methoxyphenyl)sulfanylhexanoic acid (PubChem CID 24797502) has the molecular formula C13H18O3S and a molecular weight of 254.35 g/mol. Its IUPAC name is 6-(4-methoxyphenyl)sulfanylhexanoic acid.

Molecular Properties

Compound Name6-(4-methoxyphenyl)sulfanylhexanoic acid
PubChem CID24797502
Molecular FormulaC13H18O3S
Molecular Weight254.35 g/mol
Exact Mass254.10
IUPAC Name6-(4-methoxyphenyl)sulfanylhexanoic acid
SMILESCOc1ccc(SCCCCCC(=O)O)cc1
InChIInChI=1S/C13H18O3S/c1-16-11-6-8-12(9-7-11)17-10-4-2-3-5-13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15)
InChIKeyCSEJQDKFRRVFPS-UHFFFAOYSA-N
XLogP3.43
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 53.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-(4-methoxyphenyl)sulfanylhexanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

11-phenylsulfanylundecanoic acid
CID 4109674
4-(4-methoxyphenyl)sulfanylbutanoic acid;10-(3-methoxyphenyl)sulfanyldecanoic acid;7-(2-methoxyphenyl)sulfanylheptanoic acid;6-(4-methoxyphenyl)sulfanylhexanoic acid;5-(2-methoxyphenyl)sulfanylpentanoic acid;5-(4-methoxyphenyl)sulfanylpentanoic acid;3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 159319710
2-[4-(4-methoxyphenyl)sulfanylbutyl]butanedioic acid
CID 139705844
5-[[2-(4-methoxyphenyl)sulfanylacetyl]amino]pentanoic acid
CID 62032850
4-(4-methoxyphenyl)sulfanylbutan-2-one
CID 11789059
3-[3-(4-methoxyphenyl)sulfanylpropanoyl-methylamino]propanoic acid
CID 119232616
9-pyridin-4-ylsulfanylnonanoic acid
CID 139664242
11-[4-(trifluoromethyl)phenyl]sulfanylundecanoic acid
CID 68913121
4-methoxy-6-phenylsulfanylhexan-2-one;5-phenylsulfanylpentanoic acid
CID 158882439
methyl 6-naphthalen-2-ylsulfanylhexanoate
CID 135366329
N,N-dibenzyl-4-(4-methoxyphenyl)sulfanylbutanamide
CID 41086505
1-(4-bromophenyl)-4-(4-methoxyphenyl)sulfanylbutan-1-one
CID 43218855

Frequently Asked Questions

What is the IUPAC name of 6-(4-methoxyphenyl)sulfanylhexanoic acid?
The IUPAC name of 6-(4-methoxyphenyl)sulfanylhexanoic acid (CID 24797502) is 6-(4-methoxyphenyl)sulfanylhexanoic acid.
What is the SMILES notation for 6-(4-methoxyphenyl)sulfanylhexanoic acid?
The canonical SMILES for 6-(4-methoxyphenyl)sulfanylhexanoic acid is COc1ccc(SCCCCCC(=O)O)cc1.
What is the InChIKey of 6-(4-methoxyphenyl)sulfanylhexanoic acid?
The InChIKey is CSEJQDKFRRVFPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18O3S/c1-16-11-6-8-12(9-7-11)17-10-4-2-3-5-13(14)15/h6-9H,2-5,10H2,1H3,(H,14,15).
What are the key properties of 6-(4-methoxyphenyl)sulfanylhexanoic acid?
6-(4-methoxyphenyl)sulfanylhexanoic acid has a molecular weight of 254.35 g/mol, XLogP of 3.43, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4-methoxyphenyl)sulfanylhexanoic acid is sourced from PubChem (CID 24797502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).