4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid

C16H16O3S — CID 43352356

IUPAC4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
SMILESCCOc1ccccc1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16O3S/c1-2-19-15-6-4-3-5-13(15)11-20-14-9-7-12(8-10-14)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyIBENVTYHEYWQTJ-UHFFFAOYSA-N
MW288.37 g/mol
LogP4.08
Rot. Bonds6

About 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid

4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid (PubChem CID 43352356) has the molecular formula C16H16O3S and a molecular weight of 288.37 g/mol. Its IUPAC name is 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid.

Molecular Properties

Compound Name4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
PubChem CID43352356
Molecular FormulaC16H16O3S
Molecular Weight288.37 g/mol
Exact Mass288.08
IUPAC Name4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid
SMILESCCOc1ccccc1CSc1ccc(C(=O)O)cc1
InChIInChI=1S/C16H16O3S/c1-2-19-15-6-4-3-5-13(15)11-20-14-9-7-12(8-10-14)16(17)18/h3-10H,2,11H2,1H3,(H,17,18)
InChIKeyIBENVTYHEYWQTJ-UHFFFAOYSA-N
XLogP4.08
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.37
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-(2-ethoxyphenyl)-2,2-dimethylpropanoic acid
CID 82286918
3-[(2-ethoxyphenyl)methylsulfanyl]propanoic acid
CID 43091577
2-chloro-1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]ethanone
CID 94780649
1-[4-[(2-methoxyphenyl)methylsulfanyl]phenyl]pentan-1-one
CID 94779717
1-ethoxy-2-(methylsulfanylmethyl)benzene
CID 130225008
N-(2-hydroxyethyl)-4-[(2-phenylmethoxyphenyl)methylsulfanyl]benzamide
CID 18789573
3-[(2-ethoxyphenyl)methylamino]-4-methylbenzoic acid
CID 17059260
2-tert-butyl-3-[2-(2-ethoxyphenyl)ethyl]benzoic acid
CID 151630765
1-(2-ethoxyphenyl)-2-methylpropan-2-ol
CID 91658115
N-(2-ethoxyphenyl)-4-[(4-methylphenyl)sulfanylmethyl]benzamide
CID 1260786
1-[3-[(3-aminophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 79126861
1-[3-[(2-chlorophenyl)sulfanylmethyl]-4-ethoxyphenyl]ethanone
CID 60624649

Frequently Asked Questions

What is the IUPAC name of 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid?
The IUPAC name of 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid (CID 43352356) is 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid.
What is the SMILES notation for 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid?
The canonical SMILES for 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid is CCOc1ccccc1CSc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid?
The InChIKey is IBENVTYHEYWQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O3S/c1-2-19-15-6-4-3-5-13(15)11-20-14-9-7-12(8-10-14)16(17)18/h3-10H,2,11H2,1H3,(H,17,18).
What are the key properties of 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid?
4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid has a molecular weight of 288.37 g/mol, XLogP of 4.08, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-ethoxyphenyl)methylsulfanyl]benzoic acid is sourced from PubChem (CID 43352356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).