2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate

C16H14BrNO5S — CID 7361712

IUPAC2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCCOc2cccc(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrNO5S/c1-24-15-6-5-11(9-14(15)18(20)21)16(19)23-8-7-22-13-4-2-3-12(17)10-13/h2-6,9-10H,7-8H2,1H3
InChIKeyUYFWGTQREGHMKE-UHFFFAOYSA-N
MW412.26 g/mol
LogP4.32
Rot. Bonds7

About 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate

2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate (PubChem CID 7361712) has the molecular formula C16H14BrNO5S and a molecular weight of 412.26 g/mol. Its IUPAC name is 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate.

Molecular Properties

Compound Name2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
PubChem CID7361712
Molecular FormulaC16H14BrNO5S
Molecular Weight412.26 g/mol
Exact Mass410.98
IUPAC Name2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
SMILESCSc1ccc(C(=O)OCCOc2cccc(Br)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrNO5S/c1-24-15-6-5-11(9-14(15)18(20)21)16(19)23-8-7-22-13-4-2-3-12(17)10-13/h2-6,9-10H,7-8H2,1H3
InChIKeyUYFWGTQREGHMKE-UHFFFAOYSA-N
XLogP4.32
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.26
LogP ≤ 54.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methylphenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate
CID 7654992
2-phenoxyethyl 4-bromo-3-nitrobenzoate
CID 7363278
2-(3-methylphenoxy)ethyl 4-methyl-3-nitrobenzoate
CID 2628355
2-(4-methylphenoxy)ethyl 4-bromo-3-nitrobenzoate
CID 7363276
(2-phenoxyphenyl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361688
2-(4-bromophenoxy)ethyl 4-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-3-nitrobenzoate
CID 2443530
4-bromo-N-[2-(3-bromophenoxy)ethyl]-3-nitrobenzamide
CID 52712998
(4-phenoxyphenyl) 4-methylsulfanyl-3-nitrobenzoate
CID 7961821
propan-2-yl 4-methylsulfanyl-3-nitrobenzoate
CID 78907956
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7654989
[(2R)-1-amino-1-oxopropan-2-yl] 4-methylsulfanyl-3-nitrobenzoate
CID 7678346
3-phenoxypropyl 3-fluoro-4-nitrobenzoate
CID 56506305

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate?
The IUPAC name of 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate (CID 7361712) is 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate.
What is the SMILES notation for 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate?
The canonical SMILES for 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate is CSc1ccc(C(=O)OCCOc2cccc(Br)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate?
The InChIKey is UYFWGTQREGHMKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5S/c1-24-15-6-5-11(9-14(15)18(20)21)16(19)23-8-7-22-13-4-2-3-12(17)10-13/h2-6,9-10H,7-8H2,1H3.
What are the key properties of 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate?
2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate has a molecular weight of 412.26 g/mol, XLogP of 4.32, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenoxy)ethyl 4-methylsulfanyl-3-nitrobenzoate is sourced from PubChem (CID 7361712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).