ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate

C16H15NO4S — CID 91879474

IUPACethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C16H15NO4S/c1-3-21-16(18)12-4-7-14(8-5-12)22-15-9-6-13(17(19)20)10-11(15)2/h4-10H,3H2,1-2H3
InChIKeyHXYLEGKNEYOUDE-UHFFFAOYSA-N
MW317.37 g/mol
LogP4.23
Rot. Bonds5

About ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate

ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate (PubChem CID 91879474) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
PubChem CID91879474
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Nameethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate
SMILESCCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2C)cc1
InChIInChI=1S/C16H15NO4S/c1-3-21-16(18)12-4-7-14(8-5-12)22-15-9-6-13(17(19)20)10-11(15)2/h4-10H,3H2,1-2H3
InChIKeyHXYLEGKNEYOUDE-UHFFFAOYSA-N
XLogP4.23
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

ethyl 4-(4-iodophenyl)sulfanyl-3-nitrobenzoate
CID 91878083
ethyl 7-nitronaphthalene-2-carboxylate
CID 171990152
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CID 63808882
2-[3-methyl-4-(4-nitrophenyl)sulfanylphenyl]acetic acid
CID 91879174
ethyl 4-[2-(4-nitrophenyl)ethenyl]benzoate
CID 619973
ethyl 4-(2-chloro-5-nitrophenyl)benzoate
CID 59822393
ethyl 5-[2-(4-fluorophenyl)sulfanyl-5-nitrophenyl]-2H-triazole-4-carboxylate
CID 169401945
ethyl 4-methyl-3-(5-nitro-2-pyridinyl)benzoate
CID 66552353
ethyl 2-[4-(4-nitrophenyl)sulfanylphenyl]-1,3-dioxoisoindole-5-carboxylate
CID 17361192
2-(2-methyl-4-nitrophenyl)sulfanylnaphthalene
CID 143108301
ethyl 4-(hydroxyamino)benzoate;ethyl 4-nitrobenzoate;methane
CID 159079628
ethyl 4-(2-amino-4-nitroanilino)benzoate
CID 54442063

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate?
The IUPAC name of ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate (CID 91879474) is ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate.
What is the SMILES notation for ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate?
The canonical SMILES for ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate is CCOC(=O)c1ccc(Sc2ccc([N+](=O)[O-])cc2C)cc1.
What is the InChIKey of ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate?
The InChIKey is HXYLEGKNEYOUDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-3-21-16(18)12-4-7-14(8-5-12)22-15-9-6-13(17(19)20)10-11(15)2/h4-10H,3H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate?
ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate has a molecular weight of 317.37 g/mol, XLogP of 4.23, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-4-nitrophenyl)sulfanylbenzoate is sourced from PubChem (CID 91879474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).