[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

C21H21NO6S — CID 8733478

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21NO6S/c1-14-8-9-15(11-18(14)22(25)26)19(23)12-28-21(24)17-6-2-3-7-20(17)29-13-16-5-4-10-27-16/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3/t16-/m0/s1
InChIKeyFNDYSZZRYGSVLC-INIZCTEOSA-N
MW415.47 g/mol
LogP4.21
Rot. Bonds8

About [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (PubChem CID 8733478) has the molecular formula C21H21NO6S and a molecular weight of 415.47 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
PubChem CID8733478
Molecular FormulaC21H21NO6S
Molecular Weight415.47 g/mol
Exact Mass415.11
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
SMILESCc1ccc(C(=O)COC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1[N+](=O)[O-]
InChIInChI=1S/C21H21NO6S/c1-14-8-9-15(11-18(14)22(25)26)19(23)12-28-21(24)17-6-2-3-7-20(17)29-13-16-5-4-10-27-16/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3/t16-/m0/s1
InChIKeyFNDYSZZRYGSVLC-INIZCTEOSA-N
XLogP4.21
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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] 2-ethylsulfanylbenzoate
CID 8658451
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733197
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733083
[2-(N-methylanilino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733089
[2-[4-(4-nitrophenyl)piperazin-1-yl]-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55405518
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733768
[2-(3-methylbutylcarbamoylamino)-2-oxoethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733749
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7663226
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-oxo-2-(2-propan-2-ylanilino)ethyl] 2-[[(2R)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733306
[2-(4-methoxyanilino)-2-oxoethyl] 2-(oxolan-2-ylmethylsulfanyl)benzoate
CID 55403738
[(2S)-1-(carbamoylamino)-3-methyl-1-oxobutan-2-yl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate
CID 8733842

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate (CID 8733478) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is Cc1ccc(C(=O)COC(=O)c2ccccc2SC[C@@H]2CCCO2)cc1[N+](=O)[O-].
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
The InChIKey is FNDYSZZRYGSVLC-INIZCTEOSA-N. The full InChI is InChI=1S/C21H21NO6S/c1-14-8-9-15(11-18(14)22(25)26)19(23)12-28-21(24)17-6-2-3-7-20(17)29-13-16-5-4-10-27-16/h2-3,6-9,11,16H,4-5,10,12-13H2,1H3/t16-/m0/s1.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate has a molecular weight of 415.47 g/mol, XLogP of 4.21, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[[(2S)-oxolan-2-yl]methylsulfanyl]benzoate is sourced from PubChem (CID 8733478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).