2-benzylsulfanyl-1-bromo-4-nitrobenzene

C13H10BrNO2S — CID 139703300

IUPAC2-benzylsulfanyl-1-bromo-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(SCc2ccccc2)c1
InChIInChI=1S/C13H10BrNO2S/c14-12-7-6-11(15(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyAGQVSDZDYOVMBQ-UHFFFAOYSA-N
MW324.20 g/mol
LogP4.65
Rot. Bonds4

About 2-benzylsulfanyl-1-bromo-4-nitrobenzene

2-benzylsulfanyl-1-bromo-4-nitrobenzene (PubChem CID 139703300) has the molecular formula C13H10BrNO2S and a molecular weight of 324.20 g/mol. Its IUPAC name is 2-benzylsulfanyl-1-bromo-4-nitrobenzene.

Molecular Properties

Compound Name2-benzylsulfanyl-1-bromo-4-nitrobenzene
PubChem CID139703300
Molecular FormulaC13H10BrNO2S
Molecular Weight324.20 g/mol
Exact Mass322.96
IUPAC Name2-benzylsulfanyl-1-bromo-4-nitrobenzene
SMILESO=[N+]([O-])c1ccc(Br)c(SCc2ccccc2)c1
InChIInChI=1S/C13H10BrNO2S/c14-12-7-6-11(15(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2
InChIKeyAGQVSDZDYOVMBQ-UHFFFAOYSA-N
XLogP4.65
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.20
LogP ≤ 54.65
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

(Z)-3-(2-benzylsulfanyl-5-nitrophenyl)prop-2-enoic acid
CID 92909546
3-benzylsulfanyl-5-bromo-2-nitropyridine
CID 164858730
5-[(2-benzylsulfanyl-5-nitrophenyl)methylidene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 168598802
2-[(2-bromo-4-nitrophenyl)methylsulfanyl]benzoic acid
CID 60791994
2-[(4-chlorophenyl)methylsulfanyl]-4-nitrobenzoic acid
CID 114790123
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
2-benzylsulfanyl-N-methyl-4,6-dinitrobenzamide
CID 10641372
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
3-(2-bromo-5-nitrophenoxy)-2-phenylpropane-1-thiol
CID 103013220
3-benzylsulfanyl-6-(3-nitrophenyl)-[1,2,4]triazolo[4,3-b]pyridazine
CID 7217453
1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
CID 113335380
1-benzylsulfanyl-4-nitrobenzene;bromomethylbenzene;4-nitrobenzenethiol
CID 167638393

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-1-bromo-4-nitrobenzene?
The IUPAC name of 2-benzylsulfanyl-1-bromo-4-nitrobenzene (CID 139703300) is 2-benzylsulfanyl-1-bromo-4-nitrobenzene.
What is the SMILES notation for 2-benzylsulfanyl-1-bromo-4-nitrobenzene?
The canonical SMILES for 2-benzylsulfanyl-1-bromo-4-nitrobenzene is O=[N+]([O-])c1ccc(Br)c(SCc2ccccc2)c1.
What is the InChIKey of 2-benzylsulfanyl-1-bromo-4-nitrobenzene?
The InChIKey is AGQVSDZDYOVMBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BrNO2S/c14-12-7-6-11(15(16)17)8-13(12)18-9-10-4-2-1-3-5-10/h1-8H,9H2.
What are the key properties of 2-benzylsulfanyl-1-bromo-4-nitrobenzene?
2-benzylsulfanyl-1-bromo-4-nitrobenzene has a molecular weight of 324.20 g/mol, XLogP of 4.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-1-bromo-4-nitrobenzene is sourced from PubChem (CID 139703300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).