1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene

C7H5BrFNO2S — CID 130656428

IUPAC1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene
SMILESCSc1cc(Br)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5BrFNO2S/c1-13-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,1H3
InChIKeyIPKOJTISTRGTJG-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.22
Rot. Bonds2

About 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene

1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene (PubChem CID 130656428) has the molecular formula C7H5BrFNO2S and a molecular weight of 266.09 g/mol. Its IUPAC name is 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene
PubChem CID130656428
Molecular FormulaC7H5BrFNO2S
Molecular Weight266.09 g/mol
Exact Mass264.92
IUPAC Name1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene
SMILESCSc1cc(Br)c(F)c([N+](=O)[O-])c1
InChIInChI=1S/C7H5BrFNO2S/c1-13-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,1H3
InChIKeyIPKOJTISTRGTJG-UHFFFAOYSA-N
XLogP3.22
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.09
LogP ≤ 53.22
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

3-Bromo-4-fluoro-5-nitrobenzene-1-sulfonyl chloride
CID 131424198
2-Bromo-4-(difluoromethylsulfanyl)-6-nitroaniline
CID 129601684
4-Fluoro-3-nitro-thioanisole
CID 18509240
1-Bromo-4-nitro-2-(trifluoromethylsulfanyl)benzene
CID 23237210
6-Bromo-2-nitro-4-trifluoromethylmercaptoaniline
CID 54395198
(2-Fluoro-5-nitrophenyl)(methyl)sulfane
CID 68057024
1-Bromo-5-fluoro-4-methanesulfonyl-2-nitrobenzene
CID 75487786
(3-Fluoro-5-nitrophenyl)(methyl)sulfane
CID 80748691
1-(Pentafluorosulfanyl)-3-bromo-5-nitrobenzene
CID 86707683
1-Bromo-2-fluoro-5-(methylsulfonyl)-3-nitrobenzene
CID 118467652
1-Bromo-2-fluoro-4-methylsulfanyl-3-nitrobenzene
CID 118832991
1-Bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene
CID 119009556

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene?
The IUPAC name of 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene (CID 130656428) is 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene.
What is the SMILES notation for 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene?
The canonical SMILES for 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene is CSc1cc(Br)c(F)c([N+](=O)[O-])c1.
What is the InChIKey of 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene?
The InChIKey is IPKOJTISTRGTJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2S/c1-13-4-2-5(8)7(9)6(3-4)10(11)12/h2-3H,1H3.
What are the key properties of 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene?
1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene has a molecular weight of 266.09 g/mol, XLogP of 3.22, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene is sourced from PubChem (CID 130656428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).