azidomethylsulfanylbenzene

C7H7N3S — CID 11789569

IUPACazidomethylsulfanylbenzene
SMILES[N-]=[N+]=NCSc1ccccc1
InChIInChI=1S/C7H7N3S/c8-10-9-6-11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKIQGRMGPIMCXSC-UHFFFAOYSA-N
MW165.22 g/mol
LogP3.05
Rot. Bonds3

About azidomethylsulfanylbenzene

azidomethylsulfanylbenzene (PubChem CID 11789569) has the molecular formula C7H7N3S and a molecular weight of 165.22 g/mol. Its IUPAC name is azidomethylsulfanylbenzene.

Molecular Properties

Compound Nameazidomethylsulfanylbenzene
PubChem CID11789569
Molecular FormulaC7H7N3S
Molecular Weight165.22 g/mol
Exact Mass165.04
IUPAC Nameazidomethylsulfanylbenzene
SMILES[N-]=[N+]=NCSc1ccccc1
InChIInChI=1S/C7H7N3S/c8-10-9-6-11-7-4-2-1-3-5-7/h1-5H,6H2
InChIKeyKIQGRMGPIMCXSC-UHFFFAOYSA-N
XLogP3.05
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.22
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', '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 azidomethylsulfanylbenzene?
The IUPAC name of azidomethylsulfanylbenzene (CID 11789569) is azidomethylsulfanylbenzene.
What is the SMILES notation for azidomethylsulfanylbenzene?
The canonical SMILES for azidomethylsulfanylbenzene is [N-]=[N+]=NCSc1ccccc1.
What is the InChIKey of azidomethylsulfanylbenzene?
The InChIKey is KIQGRMGPIMCXSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7N3S/c8-10-9-6-11-7-4-2-1-3-5-7/h1-5H,6H2.
What are the key properties of azidomethylsulfanylbenzene?
azidomethylsulfanylbenzene has a molecular weight of 165.22 g/mol, XLogP of 3.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for azidomethylsulfanylbenzene is sourced from PubChem (CID 11789569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).