2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine

C12H8BrClN2O2S — CID 115558295

IUPAC2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
SMILESO=[N+]([O-])c1cc(CSc2ncccc2Cl)ccc1Br
InChIInChI=1S/C12H8BrClN2O2S/c13-9-4-3-8(6-11(9)16(17)18)7-19-12-10(14)2-1-5-15-12/h1-6H,7H2
InChIKeyDATWFGKULWBWMA-UHFFFAOYSA-N
MW359.63 g/mol
LogP4.70
Rot. Bonds4

About 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine

2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine (PubChem CID 115558295) has the molecular formula C12H8BrClN2O2S and a molecular weight of 359.63 g/mol. Its IUPAC name is 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine.

Molecular Properties

Compound Name2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
PubChem CID115558295
Molecular FormulaC12H8BrClN2O2S
Molecular Weight359.63 g/mol
Exact Mass357.92
IUPAC Name2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine
SMILESO=[N+]([O-])c1cc(CSc2ncccc2Cl)ccc1Br
InChIInChI=1S/C12H8BrClN2O2S/c13-9-4-3-8(6-11(9)16(17)18)7-19-12-10(14)2-1-5-15-12/h1-6H,7H2
InChIKeyDATWFGKULWBWMA-UHFFFAOYSA-N
XLogP4.70
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.63
LogP ≤ 54.70
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'}

Analyze 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrimidine
CID 113335384
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]pyrazine
CID 113335400
3-chloro-2-[(3,4-difluorophenyl)methylsulfanyl]pyridine
CID 78846715
2-[(2-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 133273785
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-1H-1,2,4-triazole
CID 115558232
1-bromo-4-[(2-fluorophenyl)sulfanylmethyl]-2-nitrobenzene
CID 113335380
2-[(3-chloro-2-pyridinyl)sulfanylmethyl]-6-nitrobenzoic acid
CID 104825249
5-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-methyl-1,2,4-thiadiazole
CID 115558308
2-benzylsulfanyl-3-chloropyridine;formic acid
CID 174946739
1-bromo-2-nitro-4-(propylsulfanylmethyl)benzene
CID 115558251
[2-[(3-bromo-2-pyridinyl)sulfanylmethyl]-6-nitrophenyl]hydrazine
CID 107353493
3-[(4-bromo-3-nitrophenyl)methyl]-[1,3]oxazolo[4,5-b]pyridin-2-one
CID 115557909

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine?
The IUPAC name of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine (CID 115558295) is 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine.
What is the SMILES notation for 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine?
The canonical SMILES for 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine is O=[N+]([O-])c1cc(CSc2ncccc2Cl)ccc1Br.
What is the InChIKey of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine?
The InChIKey is DATWFGKULWBWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrClN2O2S/c13-9-4-3-8(6-11(9)16(17)18)7-19-12-10(14)2-1-5-15-12/h1-6H,7H2.
What are the key properties of 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine?
2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine has a molecular weight of 359.63 g/mol, XLogP of 4.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-3-nitrophenyl)methylsulfanyl]-3-chloropyridine is sourced from PubChem (CID 115558295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).