3,5-dinitro-2-sulfanylbenzonitrile

C7H3N3O4S — CID 144739997

IUPAC3,5-dinitro-2-sulfanylbenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S
InChIInChI=1S/C7H3N3O4S/c8-3-4-1-5(9(11)12)2-6(7(4)15)10(13)14/h1-2,15H
InChIKeyPFSLIUMSRVSFHB-UHFFFAOYSA-N
MW225.19 g/mol
LogP1.66
Rot. Bonds2

About 3,5-dinitro-2-sulfanylbenzonitrile

3,5-dinitro-2-sulfanylbenzonitrile (PubChem CID 144739997) has the molecular formula C7H3N3O4S and a molecular weight of 225.19 g/mol. Its IUPAC name is 3,5-dinitro-2-sulfanylbenzonitrile.

Molecular Properties

Compound Name3,5-dinitro-2-sulfanylbenzonitrile
PubChem CID144739997
Molecular FormulaC7H3N3O4S
Molecular Weight225.19 g/mol
Exact Mass224.98
IUPAC Name3,5-dinitro-2-sulfanylbenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S
InChIInChI=1S/C7H3N3O4S/c8-3-4-1-5(9(11)12)2-6(7(4)15)10(13)14/h1-2,15H
InChIKeyPFSLIUMSRVSFHB-UHFFFAOYSA-N
XLogP1.66
TPSA110.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.19
LogP ≤ 51.66
H-Bond Donors ≤ 51
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,5-dinitro-2-sulfanylbenzonitrile?
The IUPAC name of 3,5-dinitro-2-sulfanylbenzonitrile (CID 144739997) is 3,5-dinitro-2-sulfanylbenzonitrile.
What is the SMILES notation for 3,5-dinitro-2-sulfanylbenzonitrile?
The canonical SMILES for 3,5-dinitro-2-sulfanylbenzonitrile is N#Cc1cc([N+](=O)[O-])cc([N+](=O)[O-])c1S.
What is the InChIKey of 3,5-dinitro-2-sulfanylbenzonitrile?
The InChIKey is PFSLIUMSRVSFHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H3N3O4S/c8-3-4-1-5(9(11)12)2-6(7(4)15)10(13)14/h1-2,15H.
What are the key properties of 3,5-dinitro-2-sulfanylbenzonitrile?
3,5-dinitro-2-sulfanylbenzonitrile has a molecular weight of 225.19 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dinitro-2-sulfanylbenzonitrile is sourced from PubChem (CID 144739997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).