1-(4-azidobutylsulfinyl)-4-fluorobenzene

C10H12FN3OS — CID 142725957

IUPAC1-(4-azidobutylsulfinyl)-4-fluorobenzene
SMILES[N-]=[N+]=NCCCCS(=O)c1ccc(F)cc1
InChIInChI=1S/C10H12FN3OS/c11-9-3-5-10(6-4-9)16(15)8-2-1-7-13-14-12/h3-6H,1-2,7-8H2
InChIKeyDVACHGRJBNKNLB-UHFFFAOYSA-N
MW241.29 g/mol
LogP3.02
Rot. Bonds6

About 1-(4-azidobutylsulfinyl)-4-fluorobenzene

1-(4-azidobutylsulfinyl)-4-fluorobenzene (PubChem CID 142725957) has the molecular formula C10H12FN3OS and a molecular weight of 241.29 g/mol. Its IUPAC name is 1-(4-azidobutylsulfinyl)-4-fluorobenzene.

Molecular Properties

Compound Name1-(4-azidobutylsulfinyl)-4-fluorobenzene
PubChem CID142725957
Molecular FormulaC10H12FN3OS
Molecular Weight241.29 g/mol
Exact Mass241.07
IUPAC Name1-(4-azidobutylsulfinyl)-4-fluorobenzene
SMILES[N-]=[N+]=NCCCCS(=O)c1ccc(F)cc1
InChIInChI=1S/C10H12FN3OS/c11-9-3-5-10(6-4-9)16(15)8-2-1-7-13-14-12/h3-6H,1-2,7-8H2
InChIKeyDVACHGRJBNKNLB-UHFFFAOYSA-N
XLogP3.02
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 53.02
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-(4-azidobutylsulfinyl)-4-fluorobenzene?
The IUPAC name of 1-(4-azidobutylsulfinyl)-4-fluorobenzene (CID 142725957) is 1-(4-azidobutylsulfinyl)-4-fluorobenzene.
What is the SMILES notation for 1-(4-azidobutylsulfinyl)-4-fluorobenzene?
The canonical SMILES for 1-(4-azidobutylsulfinyl)-4-fluorobenzene is [N-]=[N+]=NCCCCS(=O)c1ccc(F)cc1.
What is the InChIKey of 1-(4-azidobutylsulfinyl)-4-fluorobenzene?
The InChIKey is DVACHGRJBNKNLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12FN3OS/c11-9-3-5-10(6-4-9)16(15)8-2-1-7-13-14-12/h3-6H,1-2,7-8H2.
What are the key properties of 1-(4-azidobutylsulfinyl)-4-fluorobenzene?
1-(4-azidobutylsulfinyl)-4-fluorobenzene has a molecular weight of 241.29 g/mol, XLogP of 3.02, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-azidobutylsulfinyl)-4-fluorobenzene is sourced from PubChem (CID 142725957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).