3,3-dinitrosodithiole

C3H2N2O2S2 — CID 22239674

IUPAC3,3-dinitrosodithiole
SMILESO=NC1(N=O)C=CSS1
InChIInChI=1S/C3H2N2O2S2/c6-4-3(5-7)1-2-8-9-3/h1-2H
InChIKeyMXJHCUVIUPHVBE-UHFFFAOYSA-N
MW162.20 g/mol
LogP2.08
Rot. Bonds2

About 3,3-dinitrosodithiole

3,3-dinitrosodithiole (PubChem CID 22239674) has the molecular formula C3H2N2O2S2 and a molecular weight of 162.20 g/mol. Its IUPAC name is 3,3-dinitrosodithiole.

Molecular Properties

Compound Name3,3-dinitrosodithiole
PubChem CID22239674
Molecular FormulaC3H2N2O2S2
Molecular Weight162.20 g/mol
Exact Mass161.96
IUPAC Name3,3-dinitrosodithiole
SMILESO=NC1(N=O)C=CSS1
InChIInChI=1S/C3H2N2O2S2/c6-4-3(5-7)1-2-8-9-3/h1-2H
InChIKeyMXJHCUVIUPHVBE-UHFFFAOYSA-N
XLogP2.08
TPSA58.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500162.20
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,3-dinitrosodithiole?
The IUPAC name of 3,3-dinitrosodithiole (CID 22239674) is 3,3-dinitrosodithiole.
What is the SMILES notation for 3,3-dinitrosodithiole?
The canonical SMILES for 3,3-dinitrosodithiole is O=NC1(N=O)C=CSS1.
What is the InChIKey of 3,3-dinitrosodithiole?
The InChIKey is MXJHCUVIUPHVBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H2N2O2S2/c6-4-3(5-7)1-2-8-9-3/h1-2H.
What are the key properties of 3,3-dinitrosodithiole?
3,3-dinitrosodithiole has a molecular weight of 162.20 g/mol, XLogP of 2.08, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dinitrosodithiole is sourced from PubChem (CID 22239674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).