[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

C28H28O3S — CID 25425940

IUPAC[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H28O3S/c29-26(23-18-16-22(17-19-23)21-10-4-1-5-11-21)20-31-28(30)27(24-12-6-2-7-13-24)32-25-14-8-3-9-15-25/h2-3,6-9,12-19,21,27H,1,4-5,10-11,20H2/t27-/m1/s1
InChIKeyPKAZYPKWKYZJHA-HHHXNRCGSA-N
MW444.60 g/mol
LogP6.99
Rot. Bonds8

About [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate

[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (PubChem CID 25425940) has the molecular formula C28H28O3S and a molecular weight of 444.60 g/mol. Its IUPAC name is [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.

Molecular Properties

Compound Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
PubChem CID25425940
Molecular FormulaC28H28O3S
Molecular Weight444.60 g/mol
Exact Mass444.18
IUPAC Name[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate
SMILESO=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C28H28O3S/c29-26(23-18-16-22(17-19-23)21-10-4-1-5-11-21)20-31-28(30)27(24-12-6-2-7-13-24)32-25-14-8-3-9-15-25/h2-3,6-9,12-19,21,27H,1,4-5,10-11,20H2/t27-/m1/s1
InChIKeyPKAZYPKWKYZJHA-HHHXNRCGSA-N
XLogP6.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.60
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(4-cyclohexylphenyl)-2-oxoethyl] 2,2-diphenylacetate
CID 4993605
[2-(4-cyclohexylphenyl)-2-oxoethyl] 3-nitro-4-phenylsulfanylbenzoate
CID 4672573
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842805
[2-(4-cyclohexylphenyl)-2-oxoethyl] (3S)-3-(ethoxycarbonylamino)-3-phenylpropanoate
CID 126009230
[2-(2-bromophenyl)-2-oxoethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 2412040
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006535
4-O-benzyl 1-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] (2S)-2-(phenylmethoxycarbonylamino)butanedioate
CID 126006536
[2-oxo-2-(propan-2-ylamino)ethyl] (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842774
[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl] 2-phenyl-2-phenylsulfanylacetate
CID 23734558
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(2-fluorophenoxy)acetate
CID 23855632
(2-anilino-2-oxoethyl) (2S)-2-phenyl-2-phenylsulfanylacetate
CID 7842927
4-O-[2-(4-cyclohexylphenyl)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 6066141

Frequently Asked Questions

What is the IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The IUPAC name of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate (CID 25425940) is [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate.
What is the SMILES notation for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The canonical SMILES for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is O=C(COC(=O)[C@H](Sc1ccccc1)c1ccccc1)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
The InChIKey is PKAZYPKWKYZJHA-HHHXNRCGSA-N. The full InChI is InChI=1S/C28H28O3S/c29-26(23-18-16-22(17-19-23)21-10-4-1-5-11-21)20-31-28(30)27(24-12-6-2-7-13-24)32-25-14-8-3-9-15-25/h2-3,6-9,12-19,21,27H,1,4-5,10-11,20H2/t27-/m1/s1.
What are the key properties of [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate?
[2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate has a molecular weight of 444.60 g/mol, XLogP of 6.99, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-cyclohexylphenyl)-2-oxoethyl] (2R)-2-phenyl-2-phenylsulfanylacetate is sourced from PubChem (CID 25425940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).