1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene

C13H9BrFNO2S — CID 113335380

IUPAC1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CSc2ccccc2F)ccc1Br
InChIInChI=1S/C13H9BrFNO2S/c14-10-6-5-9(7-12(10)16(17)18)8-19-13-4-2-1-3-11(13)15/h1-7H,8H2
InChIKeyXHHSMYDTNQPAJB-UHFFFAOYSA-N
MW342.19 g/mol
LogP4.79
Rot. Bonds4

About 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene

1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene (PubChem CID 113335380) has the molecular formula C13H9BrFNO2S and a molecular weight of 342.19 g/mol. Its IUPAC name is 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene.

Molecular Properties

Compound Name1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
PubChem CID113335380
Molecular FormulaC13H9BrFNO2S
Molecular Weight342.19 g/mol
Exact Mass340.95
IUPAC Name1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(CSc2ccccc2F)ccc1Br
InChIInChI=1S/C13H9BrFNO2S/c14-10-6-5-9(7-12(10)16(17)18)8-19-13-4-2-1-3-11(13)15/h1-7H,8H2
InChIKeyXHHSMYDTNQPAJB-UHFFFAOYSA-N
XLogP4.79
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.19
LogP ≤ 54.79
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

4-[(2-fluorophenyl)sulfanylmethyl]-N-methyl-2-nitroaniline
CID 62188741
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
CID 113335384
N-[(4-bromo-3-nitrophenyl)methyl]-2-fluoroaniline
CID 43763322
N-[(4-bromo-3-nitrophenyl)methyl]-2-phenylpropan-1-amine
CID 43223332
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
CID 115558295
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrazine
CID 113335400
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 115558232
4-bromo-N-[(2-fluorophenyl)methyl]-3-nitroaniline
CID 79768219
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 115558308
2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
2-[(4-hydrazinyl-3-nitrophenyl)methylsulfanyl]phenol
CID 62250094

Frequently Asked Questions

What is the IUPAC name of 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene?
The IUPAC name of 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene (CID 113335380) is 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene.
What is the SMILES notation for 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene?
The canonical SMILES for 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene is O=[N+]([O-])c1cc(CSc2ccccc2F)ccc1Br.
What is the InChIKey of 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene?
The InChIKey is XHHSMYDTNQPAJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9BrFNO2S/c14-10-6-5-9(7-12(10)16(17)18)8-19-13-4-2-1-3-11(13)15/h1-7H,8H2.
What are the key properties of 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene?
1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene has a molecular weight of 342.19 g/mol, XLogP of 4.79, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene is sourced from PubChem (CID 113335380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).