2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine

C12H9BrN2O2S — CID 4910238

IUPAC2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Br)cc2)nc1
InChIInChI=1S/C12H9BrN2O2S/c13-10-3-1-9(2-4-10)8-18-12-6-5-11(7-14-12)15(16)17/h1-7H,8H2
InChIKeyYUNAKQOAYZVBAX-UHFFFAOYSA-N
MW325.19 g/mol
LogP4.04
Rot. Bonds4

About 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine

2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine (PubChem CID 4910238) has the molecular formula C12H9BrN2O2S and a molecular weight of 325.19 g/mol. Its IUPAC name is 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine.

Molecular Properties

Compound Name2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
PubChem CID4910238
Molecular FormulaC12H9BrN2O2S
Molecular Weight325.19 g/mol
Exact Mass323.96
IUPAC Name2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine
SMILESO=[N+]([O-])c1ccc(SCc2ccc(Br)cc2)nc1
InChIInChI=1S/C12H9BrN2O2S/c13-10-3-1-9(2-4-10)8-18-12-6-5-11(7-14-12)15(16)17/h1-7H,8H2
InChIKeyYUNAKQOAYZVBAX-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-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
CID 2960257
2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine
CID 167555287
N-(4-bromophenyl)-2-[(5-nitro-2-pyridinyl)sulfanyl]acetamide
CID 124595289
2-[(5-nitro-2-pyridinyl)sulfanyl]ethanol
CID 43385380
2-(1H-imidazol-5-ylmethylsulfanyl)-5-nitropyridine
CID 10331662
5-nitro-2-[(4-propan-2-ylphenyl)methyldisulfanyl]pyridine
CID 23624880
ethane;2-methylsulfanyl-5-nitropyridine
CID 142860412
5-bromo-2-[(4-nitrophenyl)methylsulfanyl]aniline
CID 43305920
3-(4-bromophenyl)-2-(5-nitro-2-pyridinyl)propanoic acid
CID 104572581
2-(ethyldisulfanyl)-5-nitropyridine
CID 58752642
2-(4-bromophenyl)-5-nitropyrimidine
CID 2842203
3-[4-[(5-bromo-2-pyridinyl)sulfanylmethyl]phenyl]prop-2-enoic acid
CID 77025025

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine?
The IUPAC name of 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine (CID 4910238) is 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine.
What is the SMILES notation for 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine?
The canonical SMILES for 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine is O=[N+]([O-])c1ccc(SCc2ccc(Br)cc2)nc1.
What is the InChIKey of 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine?
The InChIKey is YUNAKQOAYZVBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrN2O2S/c13-10-3-1-9(2-4-10)8-18-12-6-5-11(7-14-12)15(16)17/h1-7H,8H2.
What are the key properties of 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine?
2-[(4-bromophenyl)methylsulfanyl]-5-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 2-[(4-bromophenyl)methylsulfanyl]-5-nitropyridine is sourced from PubChem (CID 4910238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).