1-benzylsulfanylselanyl-2-nitrobenzene

C13H11NO2SSe — CID 101025159

IUPAC1-benzylsulfanylselanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1[Se]SCc1ccccc1
InChIInChI=1S/C13H11NO2SSe/c15-14(16)12-8-4-5-9-13(12)18-17-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyPPRMONRAOQBTKG-UHFFFAOYSA-N
MW324.26 g/mol
LogP2.77
Rot. Bonds5

About 1-benzylsulfanylselanyl-2-nitrobenzene

1-benzylsulfanylselanyl-2-nitrobenzene (PubChem CID 101025159) has the molecular formula C13H11NO2SSe and a molecular weight of 324.26 g/mol. Its IUPAC name is 1-benzylsulfanylselanyl-2-nitrobenzene.

Molecular Properties

Compound Name1-benzylsulfanylselanyl-2-nitrobenzene
PubChem CID101025159
Molecular FormulaC13H11NO2SSe
Molecular Weight324.26 g/mol
Exact Mass324.97
IUPAC Name1-benzylsulfanylselanyl-2-nitrobenzene
SMILESO=[N+]([O-])c1ccccc1[Se]SCc1ccccc1
InChIInChI=1S/C13H11NO2SSe/c15-14(16)12-8-4-5-9-13(12)18-17-10-11-6-2-1-3-7-11/h1-9H,10H2
InChIKeyPPRMONRAOQBTKG-UHFFFAOYSA-N
XLogP2.77
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.26
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-benzylsulfanylselanyl-2-nitrobenzene 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

1-hydroxyselanyl-2-nitrobenzene
CID 15565401
(2-nitrophenyl) selenohypochlorite
CID 71359588
2-benzylsulfanyl-1-chloro-3-nitrobenzene
CID 15340168
2-benzylsulfanyl-6-chloro-3-nitropyridine
CID 43260471
(nitrodisulfanyl)methylbenzene
CID 175313203
N-methyl-N-(2-nitrophenyl)selanylmethanamine
CID 14947914
1-benzylsulfanyl-4-methyl-2-nitrobenzene
CID 59110956
1-nitro-2-(2-phenylethyldisulfanyl)benzene
CID 23067503
6-benzylsulfanyl-N-methyl-5-nitropyridin-2-amine
CID 80885163
2-benzylsulfanyl-6-methoxy-3-nitropyridine
CID 135308487
(2-nitrophenyl)selanyl cyanate
CID 11379526
azanide;1,2-dinitrobenzene;platinum
CID 158959684

Frequently Asked Questions

What is the IUPAC name of 1-benzylsulfanylselanyl-2-nitrobenzene?
The IUPAC name of 1-benzylsulfanylselanyl-2-nitrobenzene (CID 101025159) is 1-benzylsulfanylselanyl-2-nitrobenzene.
What is the SMILES notation for 1-benzylsulfanylselanyl-2-nitrobenzene?
The canonical SMILES for 1-benzylsulfanylselanyl-2-nitrobenzene is O=[N+]([O-])c1ccccc1[Se]SCc1ccccc1.
What is the InChIKey of 1-benzylsulfanylselanyl-2-nitrobenzene?
The InChIKey is PPRMONRAOQBTKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO2SSe/c15-14(16)12-8-4-5-9-13(12)18-17-10-11-6-2-1-3-7-11/h1-9H,10H2.
What are the key properties of 1-benzylsulfanylselanyl-2-nitrobenzene?
1-benzylsulfanylselanyl-2-nitrobenzene has a molecular weight of 324.26 g/mol, XLogP of 2.77, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzylsulfanylselanyl-2-nitrobenzene is sourced from PubChem (CID 101025159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).