1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene

C8H6F3NO2S — CID 2775520

IUPAC1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO2S/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
InChIKeyOEOKNZHWNVTEMR-UHFFFAOYSA-N
MW237.20 g/mol
LogP3.34
Rot. Bonds2

About 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene

1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene (PubChem CID 2775520) has the molecular formula C8H6F3NO2S and a molecular weight of 237.20 g/mol. Its IUPAC name is 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene
PubChem CID2775520
Molecular FormulaC8H6F3NO2S
Molecular Weight237.20 g/mol
Exact Mass237.01
IUPAC Name1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene
SMILESCSc1ccc(C(F)(F)F)cc1[N+](=O)[O-]
InChIInChI=1S/C8H6F3NO2S/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3
InChIKeyOEOKNZHWNVTEMR-UHFFFAOYSA-N
XLogP3.34
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 53.34
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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Frequently Asked Questions

What is the IUPAC name of 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The IUPAC name of 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene (CID 2775520) is 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene.
What is the SMILES notation for 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The canonical SMILES for 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene is CSc1ccc(C(F)(F)F)cc1[N+](=O)[O-].
What is the InChIKey of 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene?
The InChIKey is OEOKNZHWNVTEMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6F3NO2S/c1-15-7-3-2-5(8(9,10)11)4-6(7)12(13)14/h2-4H,1H3.
What are the key properties of 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene?
1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene has a molecular weight of 237.20 g/mol, XLogP of 3.34, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylsulfanyl-2-nitro-4-(trifluoromethyl)benzene is sourced from PubChem (CID 2775520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).