2-(methyldisulfanyl)-3,5-dinitropyridine

C6H5N3O4S2 — CID 129062070

IUPAC2-(methyldisulfanyl)-3,5-dinitropyridine
SMILESCSSc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H5N3O4S2/c1-14-15-6-5(9(12)13)2-4(3-7-6)8(10)11/h2-3H,1H3
InChIKeyZKSHDZQJMZFGNM-UHFFFAOYSA-N
MW247.26 g/mol
LogP2.27
Rot. Bonds4

About 2-(methyldisulfanyl)-3,5-dinitropyridine

2-(methyldisulfanyl)-3,5-dinitropyridine (PubChem CID 129062070) has the molecular formula C6H5N3O4S2 and a molecular weight of 247.26 g/mol. Its IUPAC name is 2-(methyldisulfanyl)-3,5-dinitropyridine.

Molecular Properties

Compound Name2-(methyldisulfanyl)-3,5-dinitropyridine
PubChem CID129062070
Molecular FormulaC6H5N3O4S2
Molecular Weight247.26 g/mol
Exact Mass246.97
IUPAC Name2-(methyldisulfanyl)-3,5-dinitropyridine
SMILESCSSc1ncc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C6H5N3O4S2/c1-14-15-6-5(9(12)13)2-4(3-7-6)8(10)11/h2-3H,1H3
InChIKeyZKSHDZQJMZFGNM-UHFFFAOYSA-N
XLogP2.27
TPSA99.17 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.26
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(methyldisulfanyl)-3,5-dinitropyridine?
The IUPAC name of 2-(methyldisulfanyl)-3,5-dinitropyridine (CID 129062070) is 2-(methyldisulfanyl)-3,5-dinitropyridine.
What is the SMILES notation for 2-(methyldisulfanyl)-3,5-dinitropyridine?
The canonical SMILES for 2-(methyldisulfanyl)-3,5-dinitropyridine is CSSc1ncc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of 2-(methyldisulfanyl)-3,5-dinitropyridine?
The InChIKey is ZKSHDZQJMZFGNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5N3O4S2/c1-14-15-6-5(9(12)13)2-4(3-7-6)8(10)11/h2-3H,1H3.
What are the key properties of 2-(methyldisulfanyl)-3,5-dinitropyridine?
2-(methyldisulfanyl)-3,5-dinitropyridine has a molecular weight of 247.26 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(methyldisulfanyl)-3,5-dinitropyridine is sourced from PubChem (CID 129062070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).