2-phenylethyl 2-phenylsulfanylacetate

C16H16O2S — CID 533054

IUPAC2-phenylethyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCCc1ccccc1
InChIInChI=1S/C16H16O2S/c17-16(13-19-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyMTUKAPTVYMHMMJ-UHFFFAOYSA-N
MW272.37 g/mol
LogP3.56
Rot. Bonds6

About 2-phenylethyl 2-phenylsulfanylacetate

2-phenylethyl 2-phenylsulfanylacetate (PubChem CID 533054) has the molecular formula C16H16O2S and a molecular weight of 272.37 g/mol. Its IUPAC name is 2-phenylethyl 2-phenylsulfanylacetate.

Molecular Properties

Compound Name2-phenylethyl 2-phenylsulfanylacetate
PubChem CID533054
Molecular FormulaC16H16O2S
Molecular Weight272.37 g/mol
Exact Mass272.09
IUPAC Name2-phenylethyl 2-phenylsulfanylacetate
SMILESO=C(CSc1ccccc1)OCCc1ccccc1
InChIInChI=1S/C16H16O2S/c17-16(13-19-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2
InChIKeyMTUKAPTVYMHMMJ-UHFFFAOYSA-N
XLogP3.56
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 53.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl 2-phenylsulfanylacetate?
The IUPAC name of 2-phenylethyl 2-phenylsulfanylacetate (CID 533054) is 2-phenylethyl 2-phenylsulfanylacetate.
What is the SMILES notation for 2-phenylethyl 2-phenylsulfanylacetate?
The canonical SMILES for 2-phenylethyl 2-phenylsulfanylacetate is O=C(CSc1ccccc1)OCCc1ccccc1.
What is the InChIKey of 2-phenylethyl 2-phenylsulfanylacetate?
The InChIKey is MTUKAPTVYMHMMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16O2S/c17-16(13-19-15-9-5-2-6-10-15)18-12-11-14-7-3-1-4-8-14/h1-10H,11-13H2.
What are the key properties of 2-phenylethyl 2-phenylsulfanylacetate?
2-phenylethyl 2-phenylsulfanylacetate has a molecular weight of 272.37 g/mol, XLogP of 3.56, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl 2-phenylsulfanylacetate is sourced from PubChem (CID 533054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).