dinitromethanethione

CN2O4S — CID 154168007

IUPACdinitromethanethione
SMILESO=[N+]([O-])C(=S)[N+](=O)[O-]
InChIInChI=1S/CN2O4S/c4-2(5)1(8)3(6)7
InChIKeyAQCLIOLMIVZERE-UHFFFAOYSA-N
MW136.09 g/mol
LogP-0.18
Rot. Bonds

About dinitromethanethione

dinitromethanethione (PubChem CID 154168007) has the molecular formula CN2O4S and a molecular weight of 136.09 g/mol. Its IUPAC name is dinitromethanethione.

Molecular Properties

Compound Namedinitromethanethione
PubChem CID154168007
Molecular FormulaCN2O4S
Molecular Weight136.09 g/mol
Exact Mass135.96
IUPAC Namedinitromethanethione
SMILESO=[N+]([O-])C(=S)[N+](=O)[O-]
InChIInChI=1S/CN2O4S/c4-2(5)1(8)3(6)7
InChIKeyAQCLIOLMIVZERE-UHFFFAOYSA-N
XLogP-0.18
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500136.09
LogP ≤ 5-0.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of dinitromethanethione?
The IUPAC name of dinitromethanethione (CID 154168007) is dinitromethanethione.
What is the SMILES notation for dinitromethanethione?
The canonical SMILES for dinitromethanethione is O=[N+]([O-])C(=S)[N+](=O)[O-].
What is the InChIKey of dinitromethanethione?
The InChIKey is AQCLIOLMIVZERE-UHFFFAOYSA-N. The full InChI is InChI=1S/CN2O4S/c4-2(5)1(8)3(6)7.
What are the key properties of dinitromethanethione?
dinitromethanethione has a molecular weight of 136.09 g/mol, XLogP of -0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dinitromethanethione is sourced from PubChem (CID 154168007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).