2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid

C15H14O3S — CID 10989451

IUPAC2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(S)c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c16-14(17)10-18-13-8-6-12(7-9-13)15(19)11-4-2-1-3-5-11/h1-9,15,19H,10H2,(H,16,17)
InChIKeyVVVVJZFBMDWSHB-UHFFFAOYSA-N
MW274.34 g/mol
LogP3.17
Rot. Bonds5

About 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid

2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid (PubChem CID 10989451) has the molecular formula C15H14O3S and a molecular weight of 274.34 g/mol. Its IUPAC name is 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid
PubChem CID10989451
Molecular FormulaC15H14O3S
Molecular Weight274.34 g/mol
Exact Mass274.07
IUPAC Name2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid
SMILESO=C(O)COc1ccc(C(S)c2ccccc2)cc1
InChIInChI=1S/C15H14O3S/c16-14(17)10-18-13-8-6-12(7-9-13)15(19)11-4-2-1-3-5-11/h1-9,15,19H,10H2,(H,16,17)
InChIKeyVVVVJZFBMDWSHB-UHFFFAOYSA-N
XLogP3.17
TPSA46.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-[4-(1-phenylpropyl)phenoxy]acetic acid
CID 101304213
2-phenoxyacetic acid;titanium
CID 174896747
magnesium;hydride;2-phenoxyacetic acid
CID 173069745
2-[4-(1,3-dioxopropan-2-yl)phenoxy]acetic acid
CID 90967444
chloromethane;2-phenoxyacetic acid
CID 157255542
ethane-1,2-diol;2-phenoxyacetic acid
CID 86738206
naphthalene;2-phenoxyacetic acid
CID 175275275
ethane;2-(4-sulfanylphenoxy)acetic acid
CID 69456856
2-[4-(3-phenylpropyl)phenoxy]acetic acid
CID 101304204
3-[4-(carboxymethoxy)phenyl]pentanoic acid
CID 101226373
2-[4-[12-[4-(carboxymethoxy)phenoxy]dodecoxy]phenoxy]acetic acid
CID 139839554
2-(4-phosphanylphenoxy)acetic acid
CID 143227716

Frequently Asked Questions

What is the IUPAC name of 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid?
The IUPAC name of 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid (CID 10989451) is 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid?
The canonical SMILES for 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid is O=C(O)COc1ccc(C(S)c2ccccc2)cc1.
What is the InChIKey of 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid?
The InChIKey is VVVVJZFBMDWSHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O3S/c16-14(17)10-18-13-8-6-12(7-9-13)15(19)11-4-2-1-3-5-11/h1-9,15,19H,10H2,(H,16,17).
What are the key properties of 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid?
2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid has a molecular weight of 274.34 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[phenyl(sulfanyl)methyl]phenoxy]acetic acid is sourced from PubChem (CID 10989451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).