2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene

C9H8F3NO2S — CID 134615627

IUPAC2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(SC(F)(F)F)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F3NO2S/c1-5-3-7(13(14)15)6(2)8(4-5)16-9(10,11)12/h3-4H,1-2H3
InChIKeyORUPKNBAQXVSHZ-UHFFFAOYSA-N
MW251.23 g/mol
LogP3.82
Rot. Bonds2

About 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene

2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene (PubChem CID 134615627) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene
PubChem CID134615627
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene
SMILESCc1cc(SC(F)(F)F)c(C)c([N+](=O)[O-])c1
InChIInChI=1S/C9H8F3NO2S/c1-5-3-7(13(14)15)6(2)8(4-5)16-9(10,11)12/h3-4H,1-2H3
InChIKeyORUPKNBAQXVSHZ-UHFFFAOYSA-N
XLogP3.82
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.23
LogP ≤ 53.82
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

2-fluoro-3-methyl-1-nitro-4-(trifluoromethylsulfanyl)benzene
CID 134620279
1-fluoro-5-methyl-2-nitro-3-(trifluoromethylsulfanyl)benzene
CID 134630196
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
1-(difluoromethyl)-2,5-dimethyl-3-nitrobenzene
CID 119010523
1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 135743542
1,2-dimethyl-3-nitro-4-(trifluoromethylsulfanyl)benzene
CID 135743487
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313
1-fluoro-2-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 171030388
2-bromo-4-nitro-5-(trifluoromethylsulfanyl)pyridine
CID 119013174
2-fluoro-5-methyl-3-nitrobenzenethiol
CID 130883668
2-fluoro-4-nitro-1-(trifluoromethylsulfanyl)benzene
CID 122703283

Frequently Asked Questions

What is the IUPAC name of 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene (CID 134615627) is 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene is Cc1cc(SC(F)(F)F)c(C)c([N+](=O)[O-])c1.
What is the InChIKey of 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene?
The InChIKey is ORUPKNBAQXVSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-5-3-7(13(14)15)6(2)8(4-5)16-9(10,11)12/h3-4H,1-2H3.
What are the key properties of 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene?
2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene has a molecular weight of 251.23 g/mol, XLogP of 3.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 134615627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).