5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene

C8H5BrF3NO2S — CID 134629398

IUPAC5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1SC(F)(F)F
InChIInChI=1S/C8H5BrF3NO2S/c1-4-2-5(9)3-6(13(14)15)7(4)16-8(10,11)12/h2-3H,1H3
InChIKeyCMBWOAGGGWIYBD-UHFFFAOYSA-N
MW316.10 g/mol
LogP4.28
Rot. Bonds2

About 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene

5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene (PubChem CID 134629398) has the molecular formula C8H5BrF3NO2S and a molecular weight of 316.10 g/mol. Its IUPAC name is 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
PubChem CID134629398
Molecular FormulaC8H5BrF3NO2S
Molecular Weight316.10 g/mol
Exact Mass314.92
IUPAC Name5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(Br)cc([N+](=O)[O-])c1SC(F)(F)F
InChIInChI=1S/C8H5BrF3NO2S/c1-4-2-5(9)3-6(13(14)15)7(4)16-8(10,11)12/h2-3H,1H3
InChIKeyCMBWOAGGGWIYBD-UHFFFAOYSA-N
XLogP4.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.10
LogP ≤ 54.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 135743542
1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118839921
1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
CID 118819105
(4-bromo-2-methyl-6-nitrophenyl)methanol
CID 118806075
2-bromo-1-(4-bromo-2-methyl-6-nitrophenyl)ethanone
CID 131371990
5-bromo-2-(difluoromethoxy)-1-methyl-3-nitrobenzene
CID 121227916
2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene
CID 134615627
2-bromo-6-nitro-4-(trifluoromethylsulfanyl)aniline
CID 54395198
2-(4-bromo-2-methyl-6-nitrophenyl)-2-oxoacetic acid
CID 163353838
5-bromo-2-fluoro-1-nitro-3-(trifluoromethyl)benzene
CID 21091423

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene (CID 134629398) is 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene is Cc1cc(Br)cc([N+](=O)[O-])c1SC(F)(F)F.
What is the InChIKey of 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is CMBWOAGGGWIYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2S/c1-4-2-5(9)3-6(13(14)15)7(4)16-8(10,11)12/h2-3H,1H3.
What are the key properties of 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene?
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene has a molecular weight of 316.10 g/mol, XLogP of 4.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134629398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).