1-(2-azidoethylsulfanyl)-4-fluorobenzene

C8H8FN3S — CID 61373287

IUPAC1-(2-azidoethylsulfanyl)-4-fluorobenzene
SMILES[N-]=[N+]=NCCSc1ccc(F)cc1
InChIInChI=1S/C8H8FN3S/c9-7-1-3-8(4-2-7)13-6-5-11-12-10/h1-4H,5-6H2
InChIKeyVUUFOKXSGUTKCD-UHFFFAOYSA-N
MW197.24 g/mol
LogP3.23
Rot. Bonds4

About 1-(2-azidoethylsulfanyl)-4-fluorobenzene

1-(2-azidoethylsulfanyl)-4-fluorobenzene (PubChem CID 61373287) has the molecular formula C8H8FN3S and a molecular weight of 197.24 g/mol. Its IUPAC name is 1-(2-azidoethylsulfanyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(2-azidoethylsulfanyl)-4-fluorobenzene
PubChem CID61373287
Molecular FormulaC8H8FN3S
Molecular Weight197.24 g/mol
Exact Mass197.04
IUPAC Name1-(2-azidoethylsulfanyl)-4-fluorobenzene
SMILES[N-]=[N+]=NCCSc1ccc(F)cc1
InChIInChI=1S/C8H8FN3S/c9-7-1-3-8(4-2-7)13-6-5-11-12-10/h1-4H,5-6H2
InChIKeyVUUFOKXSGUTKCD-UHFFFAOYSA-N
XLogP3.23
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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 1-(2-azidoethylsulfanyl)-4-fluorobenzene?
The IUPAC name of 1-(2-azidoethylsulfanyl)-4-fluorobenzene (CID 61373287) is 1-(2-azidoethylsulfanyl)-4-fluorobenzene.
What is the SMILES notation for 1-(2-azidoethylsulfanyl)-4-fluorobenzene?
The canonical SMILES for 1-(2-azidoethylsulfanyl)-4-fluorobenzene is [N-]=[N+]=NCCSc1ccc(F)cc1.
What is the InChIKey of 1-(2-azidoethylsulfanyl)-4-fluorobenzene?
The InChIKey is VUUFOKXSGUTKCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8FN3S/c9-7-1-3-8(4-2-7)13-6-5-11-12-10/h1-4H,5-6H2.
What are the key properties of 1-(2-azidoethylsulfanyl)-4-fluorobenzene?
1-(2-azidoethylsulfanyl)-4-fluorobenzene has a molecular weight of 197.24 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylsulfanyl)-4-fluorobenzene is sourced from PubChem (CID 61373287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).