2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine

C12H9N3O4S — CID 2817767

IUPAC2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
SMILESO=[N+]([O-])c1cc(CSc2ccccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4S/c16-14(17)10-5-9(6-11(7-10)15(18)19)8-20-12-3-1-2-4-13-12/h1-7H,8H2
InChIKeyOCOKWFMTTDFWLT-UHFFFAOYSA-N
MW291.29 g/mol
LogP3.19
Rot. Bonds5

About 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine

2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine (PubChem CID 2817767) has the molecular formula C12H9N3O4S and a molecular weight of 291.29 g/mol. Its IUPAC name is 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine.

Molecular Properties

Compound Name2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
PubChem CID2817767
Molecular FormulaC12H9N3O4S
Molecular Weight291.29 g/mol
Exact Mass291.03
IUPAC Name2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine
SMILESO=[N+]([O-])c1cc(CSc2ccccn2)cc([N+](=O)[O-])c1
InChIInChI=1S/C12H9N3O4S/c16-14(17)10-5-9(6-11(7-10)15(18)19)8-20-12-3-1-2-4-13-12/h1-7H,8H2
InChIKeyOCOKWFMTTDFWLT-UHFFFAOYSA-N
XLogP3.19
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.29
LogP ≤ 53.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-nitro-N-propyl-4-(pyridin-2-ylsulfanylmethyl)aniline
CID 62190159
4-nitro-N'-(2-pyridin-2-ylsulfanylacetyl)benzohydrazide
CID 4173331
2-[[3-(pyridin-2-ylsulfanylmethyl)benzoyl]amino]acetate
CID 6920398
2-chloro-4-(pyridin-2-ylsulfanylmethyl)pyridine
CID 62046671
4-(4-nitrophenyl)-N-[3-(pyridin-2-ylsulfanylmethyl)phenyl]piperazine-1-carboxamide
CID 56554633
2-benzylsulfanyl-5-nitropyridine;6-benzylsulfanylpyridin-3-amine
CID 167555287
3-[(3-nitrophenyl)methylsulfanyl]pyridin-2-amine
CID 143409987
2-[(3-nitrophenyl)methylsulfanyl]pyridin-3-amine
CID 43300860
N-(2-fluoro-5-nitrophenyl)-2-pyridin-2-ylsulfanylacetamide
CID 18077302
2-[[4-(4-methylphenyl)sulfonylphenyl]methylsulfanyl]pyridine
CID 39529079
2-[(3,4-dichlorophenyl)methylsulfanyl]-5-nitropyridine
CID 2960257
3-bromo-5-(pyridin-2-ylsulfanylmethyl)pyridine
CID 115580538

Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine?
The IUPAC name of 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine (CID 2817767) is 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine.
What is the SMILES notation for 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine?
The canonical SMILES for 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine is O=[N+]([O-])c1cc(CSc2ccccn2)cc([N+](=O)[O-])c1.
What is the InChIKey of 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine?
The InChIKey is OCOKWFMTTDFWLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9N3O4S/c16-14(17)10-5-9(6-11(7-10)15(18)19)8-20-12-3-1-2-4-13-12/h1-7H,8H2.
What are the key properties of 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine?
2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine has a molecular weight of 291.29 g/mol, XLogP of 3.19, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-dinitrophenyl)methylsulfanyl]pyridine is sourced from PubChem (CID 2817767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).