1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate

C16H15NO4S — CID 18092152

IUPAC1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15NO4S/c1-11(13-4-3-5-14(10-13)17(19)20)21-16(18)12-6-8-15(22-2)9-7-12/h3-11H,1-2H3
InChIKeyMVBMOUQRLUPJGW-UHFFFAOYSA-N
MW317.37 g/mol
LogP4.23
Rot. Bonds5

About 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate

1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate (PubChem CID 18092152) has the molecular formula C16H15NO4S and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate.

Molecular Properties

Compound Name1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
PubChem CID18092152
Molecular FormulaC16H15NO4S
Molecular Weight317.37 g/mol
Exact Mass317.07
IUPAC Name1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate
SMILESCSc1ccc(C(=O)OC(C)c2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H15NO4S/c1-11(13-4-3-5-14(10-13)17(19)20)21-16(18)12-6-8-15(22-2)9-7-12/h3-11H,1-2H3
InChIKeyMVBMOUQRLUPJGW-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

1-(3-nitrophenyl)ethyl 3-hydroxy-4-methylbenzoate
CID 18123561
[(1R)-1-(3-nitrophenyl)ethyl] 4-[methoxy(methyl)sulfamoyl]benzoate
CID 8958360
[(1R)-1-(3-nitrophenyl)ethyl] 3-(methoxymethyl)benzoate
CID 8998595
[(1R)-1-(4-fluorophenyl)ethyl] 3-nitrobenzoate
CID 7866027
1-(3-nitrophenyl)ethyl 2-benzoylbenzoate
CID 18090731
[(1R)-1-(3-nitrophenyl)ethyl] 2,5-dimethylthiophene-3-carboxylate
CID 9382966
[(1S)-1-(3-nitrophenyl)ethyl] 4-bromo-2-fluorobenzoate
CID 9388117
[(1R)-1-(3-nitrophenyl)ethyl] 5-chloro-2-methoxybenzoate
CID 8738363
O-[1-(3-nitrophenyl)ethyl] N-phenylcarbamothioate
CID 4164959
[(1S)-1-(3-nitrophenyl)ethyl] (2R)-2-(4-bromophenoxy)propanoate
CID 8942354
1-(3-nitrophenyl)ethyl 3-chloro-3,3-bis(methylsulfonyl)propanoate
CID 87675722
1-phenylethyl 3-fluoro-4-nitrobenzoate
CID 63840475

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate?
The IUPAC name of 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate (CID 18092152) is 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate.
What is the SMILES notation for 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate?
The canonical SMILES for 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate is CSc1ccc(C(=O)OC(C)c2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate?
The InChIKey is MVBMOUQRLUPJGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4S/c1-11(13-4-3-5-14(10-13)17(19)20)21-16(18)12-6-8-15(22-2)9-7-12/h3-11H,1-2H3.
What are the key properties of 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate?
1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate 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 1-(3-nitrophenyl)ethyl 4-methylsulfanylbenzoate is sourced from PubChem (CID 18092152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).