ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate

C16H15FO2S — CID 95573889

IUPACethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H15FO2S/c1-2-19-16(18)15(12-6-4-3-5-7-12)20-14-10-8-13(17)9-11-14/h3-11,15H,2H2,1H3/t15-/m0/s1
InChIKeyPKMPJEXYOCOVDZ-HNNXBMFYSA-N
MW290.36 g/mol
LogP4.22
Rot. Bonds5

About ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate

ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate (PubChem CID 95573889) has the molecular formula C16H15FO2S and a molecular weight of 290.36 g/mol. Its IUPAC name is ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate.

Molecular Properties

Compound Nameethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
PubChem CID95573889
Molecular FormulaC16H15FO2S
Molecular Weight290.36 g/mol
Exact Mass290.08
IUPAC Nameethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
SMILESCCOC(=O)[C@@H](Sc1ccc(F)cc1)c1ccccc1
InChIInChI=1S/C16H15FO2S/c1-2-19-16(18)15(12-6-4-3-5-7-12)20-14-10-8-13(17)9-11-14/h3-11,15H,2H2,1H3/t15-/m0/s1
InChIKeyPKMPJEXYOCOVDZ-HNNXBMFYSA-N
XLogP4.22
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.36
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

ethyl 2-(4-fluorophenyl)-2-(4-hydroxyphenyl)sulfanylacetate
CID 141025572
ethyl 2-phenyl-2-pyridin-4-ylsulfanylacetate
CID 103822924
ethyl 2-(2,4-difluorophenyl)sulfanyl-2-phenylacetate
CID 103603359
ethyl 2-(4-amino-3-methylphenyl)sulfanyl-2-phenylacetate
CID 106676911
ethyl (2R)-2-phenyl-2-(trifluoromethylsulfanyl)acetate
CID 125473024
ethyl (2R)-2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 129362435
ethyl 2-(4-fluorophenyl)-2-(2-pyrrol-1-ylphenyl)sulfanylacetate
CID 10021102
(2R)-N-(2-ethoxyphenyl)-2-(4-fluorophenyl)sulfanyl-2-phenylacetamide
CID 7228798
ethyl 2-(4-fluorophenyl)sulfanylpentanoate
CID 79004770
ethyl (2S)-2-(4-hydroxyphenyl)sulfanyl-2-(4-methoxyphenyl)acetate
CID 129382572
ethyl (2S)-2-phenyl-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetate
CID 720627
2-(4-fluorophenyl)sulfanyl-N-(3-hydroxybutyl)-2-phenylacetamide
CID 111433648

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate?
The IUPAC name of ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate (CID 95573889) is ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate.
What is the SMILES notation for ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate?
The canonical SMILES for ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate is CCOC(=O)[C@@H](Sc1ccc(F)cc1)c1ccccc1.
What is the InChIKey of ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate?
The InChIKey is PKMPJEXYOCOVDZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C16H15FO2S/c1-2-19-16(18)15(12-6-4-3-5-7-12)20-14-10-8-13(17)9-11-14/h3-11,15H,2H2,1H3/t15-/m0/s1.
What are the key properties of ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate?
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate has a molecular weight of 290.36 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate is sourced from PubChem (CID 95573889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).