1-azidoprop-2-ynylsulfanylbenzene

C9H7N3S — CID 11542906

IUPAC1-azidoprop-2-ynylsulfanylbenzene
SMILESC#CC(N=[N+]=[N-])Sc1ccccc1
InChIInChI=1S/C9H7N3S/c1-2-9(11-12-10)13-8-6-4-3-5-7-8/h1,3-7,9H
InChIKeyPWPCNDAMKCXSTA-UHFFFAOYSA-N
MW189.24 g/mol
LogP3.05
Rot. Bonds3

About 1-azidoprop-2-ynylsulfanylbenzene

1-azidoprop-2-ynylsulfanylbenzene (PubChem CID 11542906) has the molecular formula C9H7N3S and a molecular weight of 189.24 g/mol. Its IUPAC name is 1-azidoprop-2-ynylsulfanylbenzene.

Molecular Properties

Compound Name1-azidoprop-2-ynylsulfanylbenzene
PubChem CID11542906
Molecular FormulaC9H7N3S
Molecular Weight189.24 g/mol
Exact Mass189.04
IUPAC Name1-azidoprop-2-ynylsulfanylbenzene
SMILESC#CC(N=[N+]=[N-])Sc1ccccc1
InChIInChI=1S/C9H7N3S/c1-2-9(11-12-10)13-8-6-4-3-5-7-8/h1,3-7,9H
InChIKeyPWPCNDAMKCXSTA-UHFFFAOYSA-N
XLogP3.05
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.24
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-azidoprop-2-ynylsulfanylbenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-azidoprop-2-ynylsulfanylbenzene?
The IUPAC name of 1-azidoprop-2-ynylsulfanylbenzene (CID 11542906) is 1-azidoprop-2-ynylsulfanylbenzene.
What is the SMILES notation for 1-azidoprop-2-ynylsulfanylbenzene?
The canonical SMILES for 1-azidoprop-2-ynylsulfanylbenzene is C#CC(N=[N+]=[N-])Sc1ccccc1.
What is the InChIKey of 1-azidoprop-2-ynylsulfanylbenzene?
The InChIKey is PWPCNDAMKCXSTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3S/c1-2-9(11-12-10)13-8-6-4-3-5-7-8/h1,3-7,9H.
What are the key properties of 1-azidoprop-2-ynylsulfanylbenzene?
1-azidoprop-2-ynylsulfanylbenzene has a molecular weight of 189.24 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 1-azidoprop-2-ynylsulfanylbenzene is sourced from PubChem (CID 11542906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).