2-(2-azidoethylsulfanyl)-1,4-difluorobenzene

C8H7F2N3S — CID 61397187

IUPAC2-(2-azidoethylsulfanyl)-1,4-difluorobenzene
SMILES[N-]=[N+]=NCCSc1cc(F)ccc1F
InChIInChI=1S/C8H7F2N3S/c9-6-1-2-7(10)8(5-6)14-4-3-12-13-11/h1-2,5H,3-4H2
InChIKeyMBNJHWYKYXFKEB-UHFFFAOYSA-N
MW215.23 g/mol
LogP3.37
Rot. Bonds4

About 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene

2-(2-azidoethylsulfanyl)-1,4-difluorobenzene (PubChem CID 61397187) has the molecular formula C8H7F2N3S and a molecular weight of 215.23 g/mol. Its IUPAC name is 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(2-azidoethylsulfanyl)-1,4-difluorobenzene
PubChem CID61397187
Molecular FormulaC8H7F2N3S
Molecular Weight215.23 g/mol
Exact Mass215.03
IUPAC Name2-(2-azidoethylsulfanyl)-1,4-difluorobenzene
SMILES[N-]=[N+]=NCCSc1cc(F)ccc1F
InChIInChI=1S/C8H7F2N3S/c9-6-1-2-7(10)8(5-6)14-4-3-12-13-11/h1-2,5H,3-4H2
InChIKeyMBNJHWYKYXFKEB-UHFFFAOYSA-N
XLogP3.37
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.23
LogP ≤ 53.37
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 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene?
The IUPAC name of 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene (CID 61397187) is 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene.
What is the SMILES notation for 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene?
The canonical SMILES for 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene is [N-]=[N+]=NCCSc1cc(F)ccc1F.
What is the InChIKey of 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene?
The InChIKey is MBNJHWYKYXFKEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F2N3S/c9-6-1-2-7(10)8(5-6)14-4-3-12-13-11/h1-2,5H,3-4H2.
What are the key properties of 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene?
2-(2-azidoethylsulfanyl)-1,4-difluorobenzene has a molecular weight of 215.23 g/mol, XLogP of 3.37, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-azidoethylsulfanyl)-1,4-difluorobenzene is sourced from PubChem (CID 61397187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).