1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene

C9H8F3NO2S — CID 135743542

IUPAC1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc([N+](=O)[O-])c(C)c1SC(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-5-3-4-7(13(14)15)6(2)8(5)16-9(10,11)12/h3-4H,1-2H3
InChIKeySLEMFXTUZWHFOO-UHFFFAOYSA-N
MW251.23 g/mol
LogP3.82
Rot. Bonds2

About 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene

1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene (PubChem CID 135743542) has the molecular formula C9H8F3NO2S and a molecular weight of 251.23 g/mol. Its IUPAC name is 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene.

Molecular Properties

Compound Name1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
PubChem CID135743542
Molecular FormulaC9H8F3NO2S
Molecular Weight251.23 g/mol
Exact Mass251.02
IUPAC Name1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene
SMILESCc1ccc([N+](=O)[O-])c(C)c1SC(F)(F)F
InChIInChI=1S/C9H8F3NO2S/c1-5-3-4-7(13(14)15)6(2)8(5)16-9(10,11)12/h3-4H,1-2H3
InChIKeySLEMFXTUZWHFOO-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
5-bromo-1-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134629398
2,3-dimethyl-1-nitro-4-(trifluoromethyl)benzene
CID 119006674
1,3-difluoro-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118841634
1-bromo-4-methyl-3-nitro-2-(trifluoromethylsulfanyl)benzene
CID 118839921
1,2-dimethyl-3-nitro-4-(trifluoromethylsulfanyl)benzene
CID 135743487
1-bromo-2-fluoro-4-nitro-3-(trifluoromethylsulfanyl)benzene
CID 118819105
2,5-dimethyl-1-nitro-3-(trifluoromethylsulfanyl)benzene
CID 134615627
1-bromo-3-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134625546
1-bromo-4-methyl-5-nitro-2-(trifluoromethylsulfanyl)benzene
CID 134627833
N,2,6-trimethyl-3-nitroaniline
CID 126991962
1-[3-nitro-2-(trifluoromethylsulfanyl)phenyl]propan-1-one
CID 166641627

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene?
The IUPAC name of 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene (CID 135743542) is 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene.
What is the SMILES notation for 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene?
The canonical SMILES for 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene is Cc1ccc([N+](=O)[O-])c(C)c1SC(F)(F)F.
What is the InChIKey of 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene?
The InChIKey is SLEMFXTUZWHFOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8F3NO2S/c1-5-3-4-7(13(14)15)6(2)8(5)16-9(10,11)12/h3-4H,1-2H3.
What are the key properties of 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene?
1,3-dimethyl-4-nitro-2-(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 1,3-dimethyl-4-nitro-2-(trifluoromethylsulfanyl)benzene is sourced from PubChem (CID 135743542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).