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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Related Compounds

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CID 86188795
2-azidoindene-1,3-dione
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(1R,2R)-1-azido-2-iodo-2,3-dihydro-1H-indene
CID 100942172
(1aR,6S,6aS)-6-azido-6,6a-dihydro-1aH-indeno[1,2-b]oxirene
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(2R,3R)-3-azido-1,2,3,4-tetrahydronaphthalen-2-ol
CID 15637840
[(2,3-diazidocyclohexyl)-[(2,3-diazidocyclohexyl)-phenylmethoxy]methyl]benzene
CID 175450385
(1R)-1-azido-2,3-dihydro-1H-indene
CID 89202215
(2R,3S)-2,3-diazido-2,3-dihydro-1-benzofuran
CID 71390027
(1R)-1-azido-4-methyl-1,2,3,4-tetrahydronaphthalene
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5-azido-2-phenyl-1,3-dioxane
CID 59511058
(3S,4S)-4-azido-3-phenyl-3,4-dihydroisochromen-1-one
CID 57331975

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).