[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate

C17H15NO5S — CID 33353103

IUPAC[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCSc1ccc(C(=O)COC(=O)c2c(C)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5S/c1-11-4-3-5-14(18(21)22)16(11)17(20)23-10-15(19)12-6-8-13(24-2)9-7-12/h3-9H,10H2,1-2H3
InChIKeyIMLIEJPIEBNRLJ-UHFFFAOYSA-N
MW345.38 g/mol
LogP3.66
Rot. Bonds6

About [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate

[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate (PubChem CID 33353103) has the molecular formula C17H15NO5S and a molecular weight of 345.38 g/mol. Its IUPAC name is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate.

Molecular Properties

Compound Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
PubChem CID33353103
Molecular FormulaC17H15NO5S
Molecular Weight345.38 g/mol
Exact Mass345.07
IUPAC Name[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate
SMILESCSc1ccc(C(=O)COC(=O)c2c(C)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H15NO5S/c1-11-4-3-5-14(18(21)22)16(11)17(20)23-10-15(19)12-6-8-13(24-2)9-7-12/h3-9H,10H2,1-2H3
InChIKeyIMLIEJPIEBNRLJ-UHFFFAOYSA-N
XLogP3.66
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 53.66
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

propyl 2-methyl-6-nitrobenzoate
CID 43416519
bis[2-(4-nitrophenyl)-2-oxoethyl] 3-nitrobenzene-1,2-dicarboxylate
CID 3094939
(2-methyl-6-nitrobenzoyl) 2-methyl-6-nitrobenzoate
CID 10472648
[2-(4-methylphenyl)-2-oxoethyl] 2-nitrobenzoate
CID 789329
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
(4-methylsulfanylphenyl)methyl 3-methyl-4-nitrobenzoate
CID 31269056
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661386
[2-[benzyl(propan-2-yl)amino]-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 46661428
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] 2-methyl-6-nitrobenzoate
CID 33348099
methyl 2-methyl-6-nitrobenzoate;2-methyl-6-nitrobenzoic acid
CID 158472123
[(2S)-1-amino-1-oxopropan-2-yl] 2-methyl-6-nitrobenzoate
CID 33350919
(1-amino-1-oxopropan-2-yl) 2-methyl-6-nitrobenzoate
CID 42925765

Frequently Asked Questions

What is the IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The IUPAC name of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate (CID 33353103) is [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate.
What is the SMILES notation for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The canonical SMILES for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate is CSc1ccc(C(=O)COC(=O)c2c(C)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
The InChIKey is IMLIEJPIEBNRLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15NO5S/c1-11-4-3-5-14(18(21)22)16(11)17(20)23-10-15(19)12-6-8-13(24-2)9-7-12/h3-9H,10H2,1-2H3.
What are the key properties of [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate?
[2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate has a molecular weight of 345.38 g/mol, XLogP of 3.66, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methylsulfanylphenyl)-2-oxoethyl] 2-methyl-6-nitrobenzoate is sourced from PubChem (CID 33353103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).