(4-benzylsulfanylphenyl) acetate

C15H14O2S — CID 18982368

IUPAC(4-benzylsulfanylphenyl) acetate
SMILESCC(=O)Oc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c1-12(16)17-14-7-9-15(10-8-14)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyLYKOBPQLSACJRF-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.90
Rot. Bonds4

About (4-benzylsulfanylphenyl) acetate

(4-benzylsulfanylphenyl) acetate (PubChem CID 18982368) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is (4-benzylsulfanylphenyl) acetate.

Molecular Properties

Compound Name(4-benzylsulfanylphenyl) acetate
PubChem CID18982368
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Name(4-benzylsulfanylphenyl) acetate
SMILESCC(=O)Oc1ccc(SCc2ccccc2)cc1
InChIInChI=1S/C15H14O2S/c1-12(16)17-14-7-9-15(10-8-14)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3
InChIKeyLYKOBPQLSACJRF-UHFFFAOYSA-N
XLogP3.90
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(1-acetyloxy-2-phenylsulfanylethyl)phenyl] acetate
CID 102498082
[4-(2-pyridin-4-ylethylsulfanyl)phenyl] acetate
CID 68980283
phenyl acetate;hydroiodide
CID 172788123
S-(4-benzylsulfanylphenyl) carbamothioate
CID 145451020
sodium;phenyl acetate;sulfur dioxide
CID 172838332
1-benzylsulfanyl-4-methylbenzene
CID 10940369
1-benzylsulfanyl-4-methylsulfanylbenzene
CID 13058449
1-benzylsulfanyl-4-(4-benzylsulfanylphenyl)sulfanylbenzene
CID 3090418
sodium;hydride;phenyl acetate
CID 159991718
lithium;hydride;phenyl acetate
CID 173276859
[4-(propan-2-ylsulfanylmethyl)phenyl] acetate
CID 164769807
tert-butyl 2-(4-acetyloxyphenyl)sulfanylacetate
CID 10356421

Frequently Asked Questions

What is the IUPAC name of (4-benzylsulfanylphenyl) acetate?
The IUPAC name of (4-benzylsulfanylphenyl) acetate (CID 18982368) is (4-benzylsulfanylphenyl) acetate.
What is the SMILES notation for (4-benzylsulfanylphenyl) acetate?
The canonical SMILES for (4-benzylsulfanylphenyl) acetate is CC(=O)Oc1ccc(SCc2ccccc2)cc1.
What is the InChIKey of (4-benzylsulfanylphenyl) acetate?
The InChIKey is LYKOBPQLSACJRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c1-12(16)17-14-7-9-15(10-8-14)18-11-13-5-3-2-4-6-13/h2-10H,11H2,1H3.
What are the key properties of (4-benzylsulfanylphenyl) acetate?
(4-benzylsulfanylphenyl) acetate has a molecular weight of 258.34 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-benzylsulfanylphenyl) acetate is sourced from PubChem (CID 18982368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).