1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene

C8H5BrF3NO2S — CID 175410759

IUPAC1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
SMILESCSc1c(Br)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2S/c1-16-7-5(8(10,11)12)2-4(13(14)15)3-6(7)9/h2-3H,1H3
InChIKeyLCMGYNVCXZJLQB-UHFFFAOYSA-N
MW316.10 g/mol
LogP4.10
Rot. Bonds2

About 1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene

1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene (PubChem CID 175410759) has the molecular formula C8H5BrF3NO2S and a molecular weight of 316.10 g/mol. Its IUPAC name is 1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene.

Molecular Properties

Compound Name1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
PubChem CID175410759
Molecular FormulaC8H5BrF3NO2S
Molecular Weight316.10 g/mol
Exact Mass314.92
IUPAC Name1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene
SMILESCSc1c(Br)cc([N+](=O)[O-])cc1C(F)(F)F
InChIInChI=1S/C8H5BrF3NO2S/c1-16-7-5(8(10,11)12)2-4(13(14)15)3-6(7)9/h2-3H,1H3
InChIKeyLCMGYNVCXZJLQB-UHFFFAOYSA-N
XLogP4.10
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 ≤ 54.10
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-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene?
The IUPAC name of 1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene (CID 175410759) is 1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene.
What is the SMILES notation for 1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene?
The canonical SMILES for 1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene is CSc1c(Br)cc([N+](=O)[O-])cc1C(F)(F)F.
What is the InChIKey of 1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene?
The InChIKey is LCMGYNVCXZJLQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5BrF3NO2S/c1-16-7-5(8(10,11)12)2-4(13(14)15)3-6(7)9/h2-3H,1H3.
What are the key properties of 1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene?
1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene has a molecular weight of 316.10 g/mol, XLogP of 4.10, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-methylsulfanyl-5-nitro-3-(trifluoromethyl)benzene is sourced from PubChem (CID 175410759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).