2-benzylsulfanyl-6-chloro-3-nitropyridine

C12H9ClN2O2S — CID 43260471

IUPAC2-benzylsulfanyl-6-chloro-3-nitropyridine
SMILESO=[N+]([O-])c1ccc(Cl)nc1SCc1ccccc1
InChIInChI=1S/C12H9ClN2O2S/c13-11-7-6-10(15(16)17)12(14-11)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeySTINEZSSDTTWNI-UHFFFAOYSA-N
MW280.74 g/mol
LogP3.94
Rot. Bonds4

About 2-benzylsulfanyl-6-chloro-3-nitropyridine

2-benzylsulfanyl-6-chloro-3-nitropyridine (PubChem CID 43260471) has the molecular formula C12H9ClN2O2S and a molecular weight of 280.74 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-chloro-3-nitropyridine.

Molecular Properties

Compound Name2-benzylsulfanyl-6-chloro-3-nitropyridine
PubChem CID43260471
Molecular FormulaC12H9ClN2O2S
Molecular Weight280.74 g/mol
Exact Mass280.01
IUPAC Name2-benzylsulfanyl-6-chloro-3-nitropyridine
SMILESO=[N+]([O-])c1ccc(Cl)nc1SCc1ccccc1
InChIInChI=1S/C12H9ClN2O2S/c13-11-7-6-10(15(16)17)12(14-11)18-8-9-4-2-1-3-5-9/h1-7H,8H2
InChIKeySTINEZSSDTTWNI-UHFFFAOYSA-N
XLogP3.94
TPSA56.03 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.74
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine
CID 80885163
2-benzylsulfanyl-6-methoxy-3-nitropyridine
CID 135308487
2,6-bis[(4-chlorophenyl)methylsulfanyl]-3-nitropyridine
CID 16654160
2-benzylsulfanyl-6-chloro-3-methylpyridine
CID 139389202
6-chloro-2-(cyclopentylmethylsulfanyl)-3-nitropyridine
CID 55177345
2-benzylsulfanyl-1-chloro-3-nitrobenzene
CID 15340168
6-chloro-2-(3-methylbutan-2-ylsulfanyl)-3-nitropyridine
CID 107751113
2-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]-1H-benzimidazole
CID 43260489
1-benzylsulfanyl-3-chloroisoquinoline
CID 97182203
2-benzylsulfanyl-7-methyl-3-nitro-7,8-dihydro-6H-quinolin-5-one
CID 143095889
3-[(6-chloro-3-nitro-2-pyridinyl)sulfanyl]butan-2-ol
CID 107770921
3-benzylsulfanyl-6-chloro-2-fluoropyridine
CID 171096510

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-chloro-3-nitropyridine?
The IUPAC name of 2-benzylsulfanyl-6-chloro-3-nitropyridine (CID 43260471) is 2-benzylsulfanyl-6-chloro-3-nitropyridine.
What is the SMILES notation for 2-benzylsulfanyl-6-chloro-3-nitropyridine?
The canonical SMILES for 2-benzylsulfanyl-6-chloro-3-nitropyridine is O=[N+]([O-])c1ccc(Cl)nc1SCc1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-chloro-3-nitropyridine?
The InChIKey is STINEZSSDTTWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O2S/c13-11-7-6-10(15(16)17)12(14-11)18-8-9-4-2-1-3-5-9/h1-7H,8H2.
What are the key properties of 2-benzylsulfanyl-6-chloro-3-nitropyridine?
2-benzylsulfanyl-6-chloro-3-nitropyridine has a molecular weight of 280.74 g/mol, XLogP of 3.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-chloro-3-nitropyridine is sourced from PubChem (CID 43260471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).