3-azido-1-benzothiophene

C8H5N3S — CID 10942969

IUPAC3-azido-1-benzothiophene
SMILES[N-]=[N+]=Nc1csc2ccccc12
InChIInChI=1S/C8H5N3S/c9-11-10-7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKeyUYLMYSVUWNXZOL-UHFFFAOYSA-N
MW175.22 g/mol
LogP3.84
Rot. Bonds1

About 3-azido-1-benzothiophene

3-azido-1-benzothiophene (PubChem CID 10942969) has the molecular formula C8H5N3S and a molecular weight of 175.22 g/mol. Its IUPAC name is 3-azido-1-benzothiophene.

Molecular Properties

Compound Name3-azido-1-benzothiophene
PubChem CID10942969
Molecular FormulaC8H5N3S
Molecular Weight175.22 g/mol
Exact Mass175.02
IUPAC Name3-azido-1-benzothiophene
SMILES[N-]=[N+]=Nc1csc2ccccc12
InChIInChI=1S/C8H5N3S/c9-11-10-7-5-12-8-4-2-1-3-6(7)8/h1-5H
InChIKeyUYLMYSVUWNXZOL-UHFFFAOYSA-N
XLogP3.84
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.22
LogP ≤ 53.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-azido-1-benzothiophene?
The IUPAC name of 3-azido-1-benzothiophene (CID 10942969) is 3-azido-1-benzothiophene.
What is the SMILES notation for 3-azido-1-benzothiophene?
The canonical SMILES for 3-azido-1-benzothiophene is [N-]=[N+]=Nc1csc2ccccc12.
What is the InChIKey of 3-azido-1-benzothiophene?
The InChIKey is UYLMYSVUWNXZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5N3S/c9-11-10-7-5-12-8-4-2-1-3-6(7)8/h1-5H.
What are the key properties of 3-azido-1-benzothiophene?
3-azido-1-benzothiophene has a molecular weight of 175.22 g/mol, XLogP of 3.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azido-1-benzothiophene is sourced from PubChem (CID 10942969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).