[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate

C15H15NO2S — CID 68980283

IUPAC[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(SCCc2ccncc2)cc1
InChIInChI=1S/C15H15NO2S/c1-12(17)18-14-2-4-15(5-3-14)19-11-8-13-6-9-16-10-7-13/h2-7,9-10H,8,11H2,1H3
InChIKeyPOZRPUBWMMTAGE-UHFFFAOYSA-N
MW273.36 g/mol
LogP3.34
Rot. Bonds5

About [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate

[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate (PubChem CID 68980283) has the molecular formula C15H15NO2S and a molecular weight of 273.36 g/mol. Its IUPAC name is [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate.

Molecular Properties

Compound Name[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate
PubChem CID68980283
Molecular FormulaC15H15NO2S
Molecular Weight273.36 g/mol
Exact Mass273.08
IUPAC Name[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate
SMILESCC(=O)Oc1ccc(SCCc2ccncc2)cc1
InChIInChI=1S/C15H15NO2S/c1-12(17)18-14-2-4-15(5-3-14)19-11-8-13-6-9-16-10-7-13/h2-7,9-10H,8,11H2,1H3
InChIKeyPOZRPUBWMMTAGE-UHFFFAOYSA-N
XLogP3.34
TPSA39.19 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]acetic acid;2-[4-(2-pyridin-4-ylethylsulfanyl)phenoxy]ethanamine
CID 161093424
(4-benzylsulfanylphenyl) acetate
CID 18982368
4-(2-naphthalen-2-ylsulfanylethyl)pyridine
CID 3627632
2,4-dioxo-4-[4-[4-(2-pyridin-4-ylethylsulfanyl)phenyl]phenyl]butanoic acid
CID 13273373
1-methoxy-4-(3-phenylpropylsulfanyl)benzene;methyl acetate
CID 70396205
[4-[2-(4-methoxyphenyl)ethyl]phenyl] acetate
CID 22081615
[4-(2-chloroethyl)phenyl] acetate
CID 11847845
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
CID 10356421
[4-(disulfanyl)phenyl] acetate
CID 175006225
4-(2-hydroperoxysulfanylethyl)pyridine
CID 58942791
1-methoxy-4-(2-phenylethylsulfanyl)benzene
CID 15739781
[4-(2-pyridin-4-ylsulfanylethyl)phenyl] 4-(pyrazin-2-ylmethyl)piperazine-1-carboxylate
CID 57455912

Frequently Asked Questions

What is the IUPAC name of [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate?
The IUPAC name of [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate (CID 68980283) is [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate.
What is the SMILES notation for [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate?
The canonical SMILES for [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate is CC(=O)Oc1ccc(SCCc2ccncc2)cc1.
What is the InChIKey of [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate?
The InChIKey is POZRPUBWMMTAGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO2S/c1-12(17)18-14-2-4-15(5-3-14)19-11-8-13-6-9-16-10-7-13/h2-7,9-10H,8,11H2,1H3.
What are the key properties of [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate?
[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate has a molecular weight of 273.36 g/mol, XLogP of 3.34, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate is sourced from PubChem (CID 68980283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).