[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

C18H17NO5S — CID 7806396

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESCc1ccc(C(=O)COC(=O)[C@@H](C)Sc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17NO5S/c1-12-8-9-14(10-16(12)19(22)23)17(20)11-24-18(21)13(2)25-15-6-4-3-5-7-15/h3-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyZXBKMBCEMRRSJN-CYBMUJFWSA-N
MW359.40 g/mol
LogP3.81
Rot. Bonds7

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (PubChem CID 7806396) has the molecular formula C18H17NO5S and a molecular weight of 359.40 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
PubChem CID7806396
Molecular FormulaC18H17NO5S
Molecular Weight359.40 g/mol
Exact Mass359.08
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate
SMILESCc1ccc(C(=O)COC(=O)[C@@H](C)Sc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C18H17NO5S/c1-12-8-9-14(10-16(12)19(22)23)17(20)11-24-18(21)13(2)25-15-6-4-3-5-7-15/h3-10,13H,11H2,1-2H3/t13-/m1/s1
InChIKeyZXBKMBCEMRRSJN-CYBMUJFWSA-N
XLogP3.81
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.40
LogP ≤ 53.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-phenylbutanoate
CID 8753912
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylbutanoate
CID 8753913
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2S)-2-(phenylcarbamoylamino)propanoate
CID 8887314
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7852929
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-ethylsulfanylbenzoate
CID 8658451
1-(4-methyl-3-nitrophenyl)-3-phenylpropane-1,3-dione
CID 43138906
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 7703831
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-amino-3-nitrobenzoate
CID 7891092
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-(2-benzoylhydrazinyl)-4-oxobutanoate
CID 19644714
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] (2S)-2-phenylsulfanylpropanoate
CID 7806790

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate (CID 7806396) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is Cc1ccc(C(=O)COC(=O)[C@@H](C)Sc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
The InChIKey is ZXBKMBCEMRRSJN-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H17NO5S/c1-12-8-9-14(10-16(12)19(22)23)17(20)11-24-18(21)13(2)25-15-6-4-3-5-7-15/h3-10,13H,11H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate has a molecular weight of 359.40 g/mol, XLogP of 3.81, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] (2R)-2-phenylsulfanylpropanoate is sourced from PubChem (CID 7806396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).