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

C7H5BrFNO2S — CID 119009556

IUPAC1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene
SMILESCSc1c(F)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H5BrFNO2S/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3
InChIKeyYNPDMVBSAXHWNZ-UHFFFAOYSA-N
MW266.09 g/mol
LogP3.22
Rot. Bonds2

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

1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene (PubChem CID 119009556) has the molecular formula C7H5BrFNO2S and a molecular weight of 266.09 g/mol. Its IUPAC name is 1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene.

Molecular Properties

Compound Name1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene
PubChem CID119009556
Molecular FormulaC7H5BrFNO2S
Molecular Weight266.09 g/mol
Exact Mass264.92
IUPAC Name1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene
SMILESCSc1c(F)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C7H5BrFNO2S/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3
InChIKeyYNPDMVBSAXHWNZ-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

1,3,4-Trifluoro-2-methylsulfanyl-5-nitrobenzene
CID 12700918
2-Fluoro-4-nitrothioanisole
CID 22592505
2-Fluoro-4-methylthio-1-nitrobenzene
CID 59177191
(2,6-Difluoro-4-nitrophenyl)(methyl)sulfane
CID 68456972
1-Bromo-2-fluoro-5-(methylsulfonyl)-3-nitrobenzene
CID 118467652
1-Bromo-2-fluoro-4-methylsulfanyl-3-nitrobenzene
CID 118832991
(4-Bromo-2-fluoro-6-nitrophenyl) thiocyanate
CID 126673858
1-Bromo-2-fluoro-5-methylsulfanyl-3-nitrobenzene
CID 130656428
(5-Bromo-4-fluoro-2-nitrophenyl)(methyl)sulfane
CID 130713316
(3-Bromo-2-fluoro-6-nitrophenyl)(methyl)sulfane
CID 131050697
5-Bromo-1-fluoro-3-methylsulfanyl-2-nitrobenzene
CID 131090982
2-Bromo-4-nitro-1-(pentafluoro-lambda~6~-sulfanyl)benzene
CID 143156686

Frequently Asked Questions

What is the IUPAC name of 1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene?
The IUPAC name of 1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene (CID 119009556) is 1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene.
What is the SMILES notation for 1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene?
The canonical SMILES for 1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene is CSc1c(F)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene?
The InChIKey is YNPDMVBSAXHWNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5BrFNO2S/c1-13-7-5(8)2-4(10(11)12)3-6(7)9/h2-3H,1H3.
What are the key properties of 1-bromo-3-fluoro-2-methylsulfanyl-5-nitrobenzene?
1-bromo-3-fluoro-2-methylsulfanyl-5-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-3-fluoro-2-methylsulfanyl-5-nitrobenzene is sourced from PubChem (CID 119009556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).