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

C15H14O3S — CID 54151488

IUPAC2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCSc2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c16-15(17)10-12-6-8-13(9-7-12)18-11-19-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17)
InChIKeyOIBAIMFFWNGAHQ-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.44
Rot. Bonds6

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

2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid (PubChem CID 54151488) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid
PubChem CID54151488
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid
SMILESO=C(O)Cc1ccc(OCSc2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c16-15(17)10-12-6-8-13(9-7-12)18-11-19-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17)
InChIKeyOIBAIMFFWNGAHQ-UHFFFAOYSA-N
XLogP3.44
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

2-[4-(phenoxymethyl)phenyl]acetic acid
CID 12832053
2-[4-[2-(4-chlorophenoxy)ethylsulfanyl]phenyl]acetic acid
CID 64928357
2-[4-(phenylmethoxymethoxy)phenyl]acetic acid
CID 102939339
2-[4-(2-phenylethylsulfanyl)phenyl]acetic acid
CID 64926976
2-[4-(4-methylsulfanylphenoxy)phenyl]acetic acid
CID 70507795
2-[4-(naphthalen-2-yloxymethyl)phenyl]acetic acid
CID 20984477
2-[4-(2-chloroethoxy)phenyl]acetic acid
CID 22615229
2-(4-hydroperoxyphenyl)acetic acid
CID 151534269
2-[[4-(carboxymethyl)phenoxy]methyl]benzoic acid;methane
CID 21269133
2-[4-(pyridin-2-ylmethoxy)phenyl]acetic acid
CID 18958983
2-[4-(3-phenylprop-2-enylsulfanyl)phenyl]acetic acid
CID 77054679
2-[4-[2-(2-iodophenoxy)ethoxy]phenyl]acetic acid
CID 63074837

Frequently Asked Questions

What is the IUPAC name of 2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid?
The IUPAC name of 2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid (CID 54151488) is 2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid?
The canonical SMILES for 2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid is O=C(O)Cc1ccc(OCSc2ccccc2)cc1.
What is the InChIKey of 2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid?
The InChIKey is OIBAIMFFWNGAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c16-15(17)10-12-6-8-13(9-7-12)18-11-19-14-4-2-1-3-5-14/h1-9H,10-11H2,(H,16,17).
What are the key properties of 2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid?
2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid has a molecular weight of 274.34 g/mol, XLogP of 3.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(phenylsulfanylmethoxy)phenyl]acetic acid is sourced from PubChem (CID 54151488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).