2-azido-1,3-benzodithiole

C7H5N3S2 — CID 12625264

IUPAC2-azido-1,3-benzodithiole
SMILES[N-]=[N+]=NC1Sc2ccccc2S1
InChIInChI=1S/C7H5N3S2/c8-10-9-7-11-5-3-1-2-4-6(5)12-7/h1-4,7H
InChIKeyDUGYIYFMOVBNMK-UHFFFAOYSA-N
MW195.27 g/mol
LogP3.48
Rot. Bonds1

About 2-azido-1,3-benzodithiole

2-azido-1,3-benzodithiole (PubChem CID 12625264) has the molecular formula C7H5N3S2 and a molecular weight of 195.27 g/mol. Its IUPAC name is 2-azido-1,3-benzodithiole.

Molecular Properties

Compound Name2-azido-1,3-benzodithiole
PubChem CID12625264
Molecular FormulaC7H5N3S2
Molecular Weight195.27 g/mol
Exact Mass194.99
IUPAC Name2-azido-1,3-benzodithiole
SMILES[N-]=[N+]=NC1Sc2ccccc2S1
InChIInChI=1S/C7H5N3S2/c8-10-9-7-11-5-3-1-2-4-6(5)12-7/h1-4,7H
InChIKeyDUGYIYFMOVBNMK-UHFFFAOYSA-N
XLogP3.48
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.27
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-azido-1,3-benzodithiole?
The IUPAC name of 2-azido-1,3-benzodithiole (CID 12625264) is 2-azido-1,3-benzodithiole.
What is the SMILES notation for 2-azido-1,3-benzodithiole?
The canonical SMILES for 2-azido-1,3-benzodithiole is [N-]=[N+]=NC1Sc2ccccc2S1.
What is the InChIKey of 2-azido-1,3-benzodithiole?
The InChIKey is DUGYIYFMOVBNMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3S2/c8-10-9-7-11-5-3-1-2-4-6(5)12-7/h1-4,7H.
What are the key properties of 2-azido-1,3-benzodithiole?
2-azido-1,3-benzodithiole has a molecular weight of 195.27 g/mol, XLogP of 3.48, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-1,3-benzodithiole is sourced from PubChem (CID 12625264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).