2-azido-2,3-dihydro-1-benzothiophene

C8H7N3S — CID 86188795

IUPAC2-azido-2,3-dihydro-1-benzothiophene
SMILES[N-]=[N+]=NC1Cc2ccccc2S1
InChIInChI=1S/C8H7N3S/c9-11-10-8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2
InChIKeyCWDPFCYOQPRJHQ-UHFFFAOYSA-N
MW177.23 g/mol
LogP2.97
Rot. Bonds1

About 2-azido-2,3-dihydro-1-benzothiophene

2-azido-2,3-dihydro-1-benzothiophene (PubChem CID 86188795) has the molecular formula C8H7N3S and a molecular weight of 177.23 g/mol. Its IUPAC name is 2-azido-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-azido-2,3-dihydro-1-benzothiophene
PubChem CID86188795
Molecular FormulaC8H7N3S
Molecular Weight177.23 g/mol
Exact Mass177.04
IUPAC Name2-azido-2,3-dihydro-1-benzothiophene
SMILES[N-]=[N+]=NC1Cc2ccccc2S1
InChIInChI=1S/C8H7N3S/c9-11-10-8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2
InChIKeyCWDPFCYOQPRJHQ-UHFFFAOYSA-N
XLogP2.97
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.23
LogP ≤ 52.97
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 2-azido-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-azido-2,3-dihydro-1-benzothiophene (CID 86188795) is 2-azido-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-azido-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-azido-2,3-dihydro-1-benzothiophene is [N-]=[N+]=NC1Cc2ccccc2S1.
What is the InChIKey of 2-azido-2,3-dihydro-1-benzothiophene?
The InChIKey is CWDPFCYOQPRJHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N3S/c9-11-10-8-5-6-3-1-2-4-7(6)12-8/h1-4,8H,5H2.
What are the key properties of 2-azido-2,3-dihydro-1-benzothiophene?
2-azido-2,3-dihydro-1-benzothiophene has a molecular weight of 177.23 g/mol, XLogP of 2.97, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azido-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 86188795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).