4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid

C17H18O3S — CID 45409306

IUPAC4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
SMILESCc1ccc(OCCSCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18O3S/c1-13-2-8-16(9-3-13)20-10-11-21-12-14-4-6-15(7-5-14)17(18)19/h2-9H,10-12H2,1H3,(H,18,19)
InChIKeyUDFNPFXNLHOZDG-UHFFFAOYSA-N
MW302.40 g/mol
LogP4.01
Rot. Bonds7

About 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid

4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid (PubChem CID 45409306) has the molecular formula C17H18O3S and a molecular weight of 302.40 g/mol. Its IUPAC name is 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid.

Molecular Properties

Compound Name4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
PubChem CID45409306
Molecular FormulaC17H18O3S
Molecular Weight302.40 g/mol
Exact Mass302.10
IUPAC Name4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid
SMILESCc1ccc(OCCSCc2ccc(C(=O)O)cc2)cc1
InChIInChI=1S/C17H18O3S/c1-13-2-8-16(9-3-13)20-10-11-21-12-14-4-6-15(7-5-14)17(18)19/h2-9H,10-12H2,1H3,(H,18,19)
InChIKeyUDFNPFXNLHOZDG-UHFFFAOYSA-N
XLogP4.01
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.40
LogP ≤ 54.01
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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Related Compounds

4-[2-(4-chlorophenoxy)ethylsulfanylmethyl]benzoic acid
CID 45409305
N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]-4-(2-phenylsulfanylethoxy)benzamide
CID 46770097
4-[2-(carboxymethylsulfanyl)ethoxy]benzoic acid
CID 23009893
4-[[2-(4-methylphenyl)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 82178483
(2S)-2-amino-3-[2-(4-methylphenoxy)ethylsulfanyl]propanoic acid
CID 93031279
4-[3-(4-methylphenoxy)propylsulfanylmethyl]benzonitrile
CID 82178368
4-[3-[3-(4-methylphenoxy)propylamino]-3-oxopropyl]benzoic acid
CID 119182918
4-[3-[methyl-[2-(4-methylphenoxy)ethyl]amino]-3-oxopropyl]benzoic acid
CID 119179858
N-[2-[(4-chlorophenyl)methylsulfanyl]ethyl]-4-(4-methylphenoxy)butanamide
CID 21367179
4-[[2-(4-methylanilino)-2-oxoethyl]sulfanylmethyl]benzoic acid
CID 2239528
S-[2-(4-methylphenoxy)ethyl] ethanethioate
CID 118201210
[4-(2-benzylsulfanylethoxy)phenyl]methanamine
CID 43530207

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid?
The IUPAC name of 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid (CID 45409306) is 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid.
What is the SMILES notation for 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid?
The canonical SMILES for 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid is Cc1ccc(OCCSCc2ccc(C(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid?
The InChIKey is UDFNPFXNLHOZDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18O3S/c1-13-2-8-16(9-3-13)20-10-11-21-12-14-4-6-15(7-5-14)17(18)19/h2-9H,10-12H2,1H3,(H,18,19).
What are the key properties of 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid?
4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid has a molecular weight of 302.40 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylphenoxy)ethylsulfanylmethyl]benzoic acid is sourced from PubChem (CID 45409306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).