2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid

C15H14O3S — CID 70507795

IUPAC2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
SMILESCSc1ccc(Oc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C15H14O3S/c1-19-14-8-6-13(7-9-14)18-12-4-2-11(3-5-12)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyAYMLXTKNMBRQIF-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.83
Rot. Bonds5

About 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid

2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid (PubChem CID 70507795) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
PubChem CID70507795
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
SMILESCSc1ccc(Oc2ccc(CC(=O)O)cc2)cc1
InChIInChI=1S/C15H14O3S/c1-19-14-8-6-13(7-9-14)18-12-4-2-11(3-5-12)10-15(16)17/h2-9H,10H2,1H3,(H,16,17)
InChIKeyAYMLXTKNMBRQIF-UHFFFAOYSA-N
XLogP3.83
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
2-(4-pyridin-4-yloxyphenyl)acetic acid
CID 61395502
2-(4-pyridin-4-yloxyphenyl)acetic acid;hydrochloride
CID 71756945
methyl 2-(4-methylsulfanylphenyl)acetate
CID 12067662
2-[6-chloro-4-(4-methylsulfanylphenoxy)naphthalen-2-yl]acetic acid
CID 143992994
ethane;methyl 2-(4-methylsulfanylphenyl)acetate
CID 144684310
2-[4-(4-methylsulfanylphenoxy)phenyl]ethanamine
CID 63801985
2-(4-methylsulfanylphenyl)-N-propan-2-ylacetamide
CID 110771193
2-[4-[4-(diaminomethylideneamino)phenoxy]phenyl]acetic acid
CID 125329148
2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid
CID 54151488
2-(4-chlorosulfanylphenyl)acetic acid
CID 146211167
2-[4-(trideuteriomethoxy)phenyl]acetic acid
CID 177182175

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid (CID 70507795) is 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid is CSc1ccc(Oc2ccc(CC(=O)O)cc2)cc1.
What is the InChIKey of 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid?
The InChIKey is AYMLXTKNMBRQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c1-19-14-8-6-13(7-9-14)18-12-4-2-11(3-5-12)10-15(16)17/h2-9H,10H2,1H3,(H,16,17).
What are the key properties of 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid?
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid has a molecular weight of 274.34 g/mol, XLogP of 3.83, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid is sourced from PubChem (CID 70507795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).