benzyl 2-phenylsulfanylacetate

C15H14O2S — CID 533037

IUPACbenzyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H14O2S/c16-15(12-18-14-9-5-2-6-10-14)17-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyHFNGWLVGBRAPAH-UHFFFAOYSA-N
MW258.34 g/mol
LogP3.52
Rot. Bonds5

About benzyl 2-phenylsulfanylacetate

benzyl 2-phenylsulfanylacetate (PubChem CID 533037) has the molecular formula C15H14O2S and a molecular weight of 258.34 g/mol. Its IUPAC name is benzyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Namebenzyl 2-phenylsulfanylacetate
PubChem CID533037
Molecular FormulaC15H14O2S
Molecular Weight258.34 g/mol
Exact Mass258.07
IUPAC Namebenzyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCc1ccccc1
InChIInChI=1S/C15H14O2S/c16-15(12-18-14-9-5-2-6-10-14)17-11-13-7-3-1-4-8-13/h1-10H,11-12H2
InChIKeyHFNGWLVGBRAPAH-UHFFFAOYSA-N
XLogP3.52
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 2-phenylsulfanylacetate?
The IUPAC name of benzyl 2-phenylsulfanylacetate (CID 533037) is benzyl 2-phenylsulfanylacetate.
What is the SMILES notation for benzyl 2-phenylsulfanylacetate?
The canonical SMILES for benzyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCc1ccccc1.
What is the InChIKey of benzyl 2-phenylsulfanylacetate?
The InChIKey is HFNGWLVGBRAPAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14O2S/c16-15(12-18-14-9-5-2-6-10-14)17-11-13-7-3-1-4-8-13/h1-10H,11-12H2.
What are the key properties of benzyl 2-phenylsulfanylacetate?
benzyl 2-phenylsulfanylacetate has a molecular weight of 258.34 g/mol, XLogP of 3.52, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 2-phenylsulfanylacetate is sourced from PubChem (CID 533037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).