2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene

C14H12BrNO3S — CID 107088524

IUPAC2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
SMILESCSc1ccccc1Oc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C14H12BrNO3S/c1-20-14-5-3-2-4-13(14)19-12-7-6-11(16(17)18)8-10(12)9-15/h2-8H,9H2,1H3
InChIKeyPEQOEMRRBXFJON-UHFFFAOYSA-N
MW354.23 g/mol
LogP5.00
Rot. Bonds5

About 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene

2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene (PubChem CID 107088524) has the molecular formula C14H12BrNO3S and a molecular weight of 354.23 g/mol. Its IUPAC name is 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene.

Molecular Properties

Compound Name2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
PubChem CID107088524
Molecular FormulaC14H12BrNO3S
Molecular Weight354.23 g/mol
Exact Mass352.97
IUPAC Name2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene
SMILESCSc1ccccc1Oc1ccc([N+](=O)[O-])cc1CBr
InChIInChI=1S/C14H12BrNO3S/c1-20-14-5-3-2-4-13(14)19-12-7-6-11(16(17)18)8-10(12)9-15/h2-8H,9H2,1H3
InChIKeyPEQOEMRRBXFJON-UHFFFAOYSA-N
XLogP5.00
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.23
LogP ≤ 55.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', '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

4-bromo-2-(bromomethyl)-1-(2-methylsulfanylphenoxy)benzene
CID 114061682
2-methylsulfanyl-1-(2-methylsulfanyl-4-nitrophenoxy)-4-nitrobenzene
CID 154507132
2-[2-(bromomethyl)-4-nitrophenoxy]-4-fluoro-1-methylbenzene
CID 107089361
2-[2-(bromomethyl)-4-nitrophenoxy]-4-chloro-1-methylbenzene
CID 107088797
2-(bromomethyl)-1-(3-bromophenoxy)-4-nitrobenzene
CID 107087113
2-(bromomethyl)-4-nitro-1-propoxybenzene
CID 43473042
[2-(2-fluorophenoxy)-5-nitrophenyl]methanol
CID 28964127
[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol
CID 63648194
2-(3-bromopropyl)-1-[2-(3-bromopropyl)-4-nitrophenoxy]-4-nitrobenzene
CID 141129744
1,2-bis(bromomethyl)-4-nitrobenzene;ethane
CID 143301979
2-[2-(2-methoxyphenoxy)-5-nitrophenyl]acetic acid
CID 134869553
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348

Frequently Asked Questions

What is the IUPAC name of 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene?
The IUPAC name of 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene (CID 107088524) is 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene.
What is the SMILES notation for 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene?
The canonical SMILES for 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene is CSc1ccccc1Oc1ccc([N+](=O)[O-])cc1CBr.
What is the InChIKey of 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene?
The InChIKey is PEQOEMRRBXFJON-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12BrNO3S/c1-20-14-5-3-2-4-13(14)19-12-7-6-11(16(17)18)8-10(12)9-15/h2-8H,9H2,1H3.
What are the key properties of 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene?
2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene has a molecular weight of 354.23 g/mol, XLogP of 5.00, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(bromomethyl)-1-(2-methylsulfanylphenoxy)-4-nitrobenzene is sourced from PubChem (CID 107088524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).