3-benzylsulfanyl-5-bromo-2-nitropyridine

C12H9BrN2O2S — CID 164858730

IUPAC3-benzylsulfanyl-5-bromo-2-nitropyridine
SMILESO=[N+]([O-])c1ncc(Br)cc1SCc1ccccc1
InChIInChI=1S/C12H9BrN2O2S/c13-10-6-11(12(14-7-10)15(16)17)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyQUOPLGOZSMWIBK-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.04
Rot. Bonds4

About 3-benzylsulfanyl-5-bromo-2-nitropyridine

3-benzylsulfanyl-5-bromo-2-nitropyridine (PubChem CID 164858730) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 3-benzylsulfanyl-5-bromo-2-nitropyridine.

Molecular Properties

Compound Name3-benzylsulfanyl-5-bromo-2-nitropyridine
PubChem CID164858730
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name3-benzylsulfanyl-5-bromo-2-nitropyridine
SMILESO=[N+]([O-])c1ncc(Br)cc1SCc1ccccc1
InChIInChI=1S/C12H9BrN2O2S/c13-10-6-11(12(14-7-10)15(16)17)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeyQUOPLGOZSMWIBK-UHFFFAOYSA-N
XLogP4.04
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.19
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-benzylsulfanyl-1-bromo-4-nitrobenzene
CID 139703300
5-bromo-3-chloro-2-nitropyridine
CID 131027901
2-benzylsulfanyl-3-methyl-5-nitropyridine
CID 67173438
2-benzylsulfanyl-6-bromo-[1,3]thiazolo[5,4-b]pyridine
CID 117097310
5-bromo-3-iodo-2-nitropyridine
CID 130647643
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
5-bromo-2-nitropyridine-3-carboxylic acid
CID 131030308
3-benzylsulfanyl-5-bromopyridine
CID 71076689
2-benzylsulfanyl-1-nitro-4-phenylmethoxybenzene
CID 67063443
2-benzylsulfanyl-4-bromobenzaldehyde
CID 63802850
5-bromo-3-nitro-N-[(1S)-1-phenylethyl]pyridin-2-amine
CID 94190114
5-bromo-2-(2-chloro-2-phenylethyl)-3-nitropyridine
CID 63205220

Frequently Asked Questions

What is the IUPAC name of 3-benzylsulfanyl-5-bromo-2-nitropyridine?
The IUPAC name of 3-benzylsulfanyl-5-bromo-2-nitropyridine (CID 164858730) is 3-benzylsulfanyl-5-bromo-2-nitropyridine.
What is the SMILES notation for 3-benzylsulfanyl-5-bromo-2-nitropyridine?
The canonical SMILES for 3-benzylsulfanyl-5-bromo-2-nitropyridine is O=[N+]([O-])c1ncc(Br)cc1SCc1ccccc1.
What is the InChIKey of 3-benzylsulfanyl-5-bromo-2-nitropyridine?
The InChIKey is QUOPLGOZSMWIBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-10-6-11(12(14-7-10)15(16)17)18-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 3-benzylsulfanyl-5-bromo-2-nitropyridine?
3-benzylsulfanyl-5-bromo-2-nitropyridine has a molecular weight of 325.19 g/mol, XLogP of 4.04, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzylsulfanyl-5-bromo-2-nitropyridine is sourced from PubChem (CID 164858730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).