10-azidodecylsulfanylbenzene

C16H25N3S — CID 134842747

IUPAC10-azidodecylsulfanylbenzene
SMILES[N-]=[N+]=NCCCCCCCCCCSc1ccccc1
InChIInChI=1S/C16H25N3S/c17-19-18-14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2
InChIKeyPJPAOLPBPVTJDN-UHFFFAOYSA-N
MW291.46 g/mol
LogP6.21
Rot. Bonds12

About 10-azidodecylsulfanylbenzene

10-azidodecylsulfanylbenzene (PubChem CID 134842747) has the molecular formula C16H25N3S and a molecular weight of 291.46 g/mol. Its IUPAC name is 10-azidodecylsulfanylbenzene.

Molecular Properties

Compound Name10-azidodecylsulfanylbenzene
PubChem CID134842747
Molecular FormulaC16H25N3S
Molecular Weight291.46 g/mol
Exact Mass291.18
IUPAC Name10-azidodecylsulfanylbenzene
SMILES[N-]=[N+]=NCCCCCCCCCCSc1ccccc1
InChIInChI=1S/C16H25N3S/c17-19-18-14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2
InChIKeyPJPAOLPBPVTJDN-UHFFFAOYSA-N
XLogP6.21
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds12
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500291.46
LogP ≤ 56.21
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 10-azidodecylsulfanylbenzene?
The IUPAC name of 10-azidodecylsulfanylbenzene (CID 134842747) is 10-azidodecylsulfanylbenzene.
What is the SMILES notation for 10-azidodecylsulfanylbenzene?
The canonical SMILES for 10-azidodecylsulfanylbenzene is [N-]=[N+]=NCCCCCCCCCCSc1ccccc1.
What is the InChIKey of 10-azidodecylsulfanylbenzene?
The InChIKey is PJPAOLPBPVTJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3S/c17-19-18-14-10-5-3-1-2-4-6-11-15-20-16-12-8-7-9-13-16/h7-9,12-13H,1-6,10-11,14-15H2.
What are the key properties of 10-azidodecylsulfanylbenzene?
10-azidodecylsulfanylbenzene has a molecular weight of 291.46 g/mol, XLogP of 6.21, 12 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 10-azidodecylsulfanylbenzene is sourced from PubChem (CID 134842747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).