[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate

C22H17BrO3S — CID 2412040

IUPAC[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C22H17BrO3S/c23-19-14-8-7-13-18(19)20(24)15-26-22(25)21(16-9-3-1-4-10-16)27-17-11-5-2-6-12-17/h1-14,21H,15H2/t21-/m0/s1
InChIKeyXNAVWGCZJSWLPK-NRFANRHFSA-N
MW441.35 g/mol
LogP5.71
Rot. Bonds7

About [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate

[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 2412040) has the molecular formula C22H17BrO3S and a molecular weight of 441.35 g/mol. Its IUPAC name is [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
PubChem CID2412040
Molecular FormulaC22H17BrO3S
Molecular Weight441.35 g/mol
Exact Mass440.01
IUPAC Name[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccccc1Br
InChIInChI=1S/C22H17BrO3S/c23-19-14-8-7-13-18(19)20(24)15-26-22(25)21(16-9-3-1-4-10-16)27-17-11-5-2-6-12-17/h1-14,21H,15H2/t21-/m0/s1
InChIKeyXNAVWGCZJSWLPK-NRFANRHFSA-N
XLogP5.71
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.35
LogP ≤ 55.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 2359880
(2-anilino-2-oxoethyl) (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842927
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842774
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 25425940
[2-[benzyl(methyl)amino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821249
[2-(2-methylpropylcarbamoylamino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 8821233
[2-[(4-chlorophenyl)methylamino]-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2365823
[2-(2-methoxyanilino)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 8821265
(2S)-2-phenyl-2-phenylsulfanylacetate
CID 7345805
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842805
[2-(3-fluoroanilino)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
CID 7842743
ethyl (2S)-2-(4-fluorophenyl)sulfanyl-2-phenylacetate
CID 95573889

Frequently Asked Questions

What is the IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate (CID 2412040) is [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate is O=C(COC(=O)[C@@H](Sc1ccccc1)c1ccccc1)c1ccccc1Br.
What is the InChIKey of [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is XNAVWGCZJSWLPK-NRFANRHFSA-N. The full InChI is InChI=1S/C22H17BrO3S/c23-19-14-8-7-13-18(19)20(24)15-26-22(25)21(16-9-3-1-4-10-16)27-17-11-5-2-6-12-17/h1-14,21H,15H2/t21-/m0/s1.
What are the key properties of [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate?
[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 441.35 g/mol, XLogP of 5.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 2412040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).