3-azidobut-1-ynylsulfanylbenzene

C10H9N3S — CID 11506671

IUPAC3-azidobut-1-ynylsulfanylbenzene
SMILESCC(C#CSc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H9N3S/c1-9(12-13-11)7-8-14-10-5-3-2-4-6-10/h2-6,9H,1H3
InChIKeyYEYZCUKZTWOELZ-UHFFFAOYSA-N
MW203.27 g/mol
LogP3.44
Rot. Bonds2

About 3-azidobut-1-ynylsulfanylbenzene

3-azidobut-1-ynylsulfanylbenzene (PubChem CID 11506671) has the molecular formula C10H9N3S and a molecular weight of 203.27 g/mol. Its IUPAC name is 3-azidobut-1-ynylsulfanylbenzene.

Molecular Properties

Compound Name3-azidobut-1-ynylsulfanylbenzene
PubChem CID11506671
Molecular FormulaC10H9N3S
Molecular Weight203.27 g/mol
Exact Mass203.05
IUPAC Name3-azidobut-1-ynylsulfanylbenzene
SMILESCC(C#CSc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H9N3S/c1-9(12-13-11)7-8-14-10-5-3-2-4-6-10/h2-6,9H,1H3
InChIKeyYEYZCUKZTWOELZ-UHFFFAOYSA-N
XLogP3.44
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.27
LogP ≤ 53.44
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-azidobut-1-ynylsulfanylbenzene?
The IUPAC name of 3-azidobut-1-ynylsulfanylbenzene (CID 11506671) is 3-azidobut-1-ynylsulfanylbenzene.
What is the SMILES notation for 3-azidobut-1-ynylsulfanylbenzene?
The canonical SMILES for 3-azidobut-1-ynylsulfanylbenzene is CC(C#CSc1ccccc1)N=[N+]=[N-].
What is the InChIKey of 3-azidobut-1-ynylsulfanylbenzene?
The InChIKey is YEYZCUKZTWOELZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N3S/c1-9(12-13-11)7-8-14-10-5-3-2-4-6-10/h2-6,9H,1H3.
What are the key properties of 3-azidobut-1-ynylsulfanylbenzene?
3-azidobut-1-ynylsulfanylbenzene has a molecular weight of 203.27 g/mol, XLogP of 3.44, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-azidobut-1-ynylsulfanylbenzene is sourced from PubChem (CID 11506671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).