2-azidoethylsulfanylmethylbenzene

C9H11N3S — CID 61397143

IUPAC2-azidoethylsulfanylmethylbenzene
SMILES[N-]=[N+]=NCCSCc1ccccc1
InChIInChI=1S/C9H11N3S/c10-12-11-6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyBNDOWVONUIBDGQ-UHFFFAOYSA-N
MW193.28 g/mol
LogP3.23
Rot. Bonds5

About 2-azidoethylsulfanylmethylbenzene

2-azidoethylsulfanylmethylbenzene (PubChem CID 61397143) has the molecular formula C9H11N3S and a molecular weight of 193.28 g/mol. Its IUPAC name is 2-azidoethylsulfanylmethylbenzene.

Molecular Properties

Compound Name2-azidoethylsulfanylmethylbenzene
PubChem CID61397143
Molecular FormulaC9H11N3S
Molecular Weight193.28 g/mol
Exact Mass193.07
IUPAC Name2-azidoethylsulfanylmethylbenzene
SMILES[N-]=[N+]=NCCSCc1ccccc1
InChIInChI=1S/C9H11N3S/c10-12-11-6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2
InChIKeyBNDOWVONUIBDGQ-UHFFFAOYSA-N
XLogP3.23
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.28
LogP ≤ 53.23
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 2-azidoethylsulfanylmethylbenzene?
The IUPAC name of 2-azidoethylsulfanylmethylbenzene (CID 61397143) is 2-azidoethylsulfanylmethylbenzene.
What is the SMILES notation for 2-azidoethylsulfanylmethylbenzene?
The canonical SMILES for 2-azidoethylsulfanylmethylbenzene is [N-]=[N+]=NCCSCc1ccccc1.
What is the InChIKey of 2-azidoethylsulfanylmethylbenzene?
The InChIKey is BNDOWVONUIBDGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11N3S/c10-12-11-6-7-13-8-9-4-2-1-3-5-9/h1-5H,6-8H2.
What are the key properties of 2-azidoethylsulfanylmethylbenzene?
2-azidoethylsulfanylmethylbenzene has a molecular weight of 193.28 g/mol, XLogP of 3.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-azidoethylsulfanylmethylbenzene is sourced from PubChem (CID 61397143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).