6-azidohexylsulfanylbenzene

C12H17N3S — CID 134859396

IUPAC6-azidohexylsulfanylbenzene
SMILES[N-]=[N+]=NCCCCCCSc1ccccc1
InChIInChI=1S/C12H17N3S/c13-15-14-10-6-1-2-7-11-16-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyJEIFGMUDWMHOSA-UHFFFAOYSA-N
MW235.36 g/mol
LogP4.65
Rot. Bonds8

About 6-azidohexylsulfanylbenzene

6-azidohexylsulfanylbenzene (PubChem CID 134859396) has the molecular formula C12H17N3S and a molecular weight of 235.36 g/mol. Its IUPAC name is 6-azidohexylsulfanylbenzene.

Molecular Properties

Compound Name6-azidohexylsulfanylbenzene
PubChem CID134859396
Molecular FormulaC12H17N3S
Molecular Weight235.36 g/mol
Exact Mass235.11
IUPAC Name6-azidohexylsulfanylbenzene
SMILES[N-]=[N+]=NCCCCCCSc1ccccc1
InChIInChI=1S/C12H17N3S/c13-15-14-10-6-1-2-7-11-16-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2
InChIKeyJEIFGMUDWMHOSA-UHFFFAOYSA-N
XLogP4.65
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.36
LogP ≤ 54.65
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 6-azidohexylsulfanylbenzene?
The IUPAC name of 6-azidohexylsulfanylbenzene (CID 134859396) is 6-azidohexylsulfanylbenzene.
What is the SMILES notation for 6-azidohexylsulfanylbenzene?
The canonical SMILES for 6-azidohexylsulfanylbenzene is [N-]=[N+]=NCCCCCCSc1ccccc1.
What is the InChIKey of 6-azidohexylsulfanylbenzene?
The InChIKey is JEIFGMUDWMHOSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3S/c13-15-14-10-6-1-2-7-11-16-12-8-4-3-5-9-12/h3-5,8-9H,1-2,6-7,10-11H2.
What are the key properties of 6-azidohexylsulfanylbenzene?
6-azidohexylsulfanylbenzene has a molecular weight of 235.36 g/mol, XLogP of 4.65, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-azidohexylsulfanylbenzene is sourced from PubChem (CID 134859396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).