2-(3-azidopropylsulfanyl)-1,4-difluorobenzene

C9H9F2N3S — CID 55138383

IUPAC2-(3-azidopropylsulfanyl)-1,4-difluorobenzene
SMILES[N-]=[N+]=NCCCSc1cc(F)ccc1F
InChIInChI=1S/C9H9F2N3S/c10-7-2-3-8(11)9(6-7)15-5-1-4-13-14-12/h2-3,6H,1,4-5H2
InChIKeyLSURKXNDMJVQRW-UHFFFAOYSA-N
MW229.25 g/mol
LogP3.76
Rot. Bonds5

About 2-(3-azidopropylsulfanyl)-1,4-difluorobenzene

2-(3-azidopropylsulfanyl)-1,4-difluorobenzene (PubChem CID 55138383) has the molecular formula C9H9F2N3S and a molecular weight of 229.25 g/mol. Its IUPAC name is 2-(3-azidopropylsulfanyl)-1,4-difluorobenzene.

Molecular Properties

Compound Name2-(3-azidopropylsulfanyl)-1,4-difluorobenzene
PubChem CID55138383
Molecular FormulaC9H9F2N3S
Molecular Weight229.25 g/mol
Exact Mass229.05
IUPAC Name2-(3-azidopropylsulfanyl)-1,4-difluorobenzene
SMILES[N-]=[N+]=NCCCSc1cc(F)ccc1F
InChIInChI=1S/C9H9F2N3S/c10-7-2-3-8(11)9(6-7)15-5-1-4-13-14-12/h2-3,6H,1,4-5H2
InChIKeyLSURKXNDMJVQRW-UHFFFAOYSA-N
XLogP3.76
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.25
LogP ≤ 53.76
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-(3-azidopropylsulfanyl)-1,4-difluorobenzene?
The IUPAC name of 2-(3-azidopropylsulfanyl)-1,4-difluorobenzene (CID 55138383) is 2-(3-azidopropylsulfanyl)-1,4-difluorobenzene.
What is the SMILES notation for 2-(3-azidopropylsulfanyl)-1,4-difluorobenzene?
The canonical SMILES for 2-(3-azidopropylsulfanyl)-1,4-difluorobenzene is [N-]=[N+]=NCCCSc1cc(F)ccc1F.
What is the InChIKey of 2-(3-azidopropylsulfanyl)-1,4-difluorobenzene?
The InChIKey is LSURKXNDMJVQRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F2N3S/c10-7-2-3-8(11)9(6-7)15-5-1-4-13-14-12/h2-3,6H,1,4-5H2.
What are the key properties of 2-(3-azidopropylsulfanyl)-1,4-difluorobenzene?
2-(3-azidopropylsulfanyl)-1,4-difluorobenzene has a molecular weight of 229.25 g/mol, XLogP of 3.76, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-azidopropylsulfanyl)-1,4-difluorobenzene is sourced from PubChem (CID 55138383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).