1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene

C9H10ClN3S — CID 114791406

IUPAC1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene
SMILES[N-]=[N+]=NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClN3S/c10-9-3-1-8(2-4-9)7-14-6-5-12-13-11/h1-4H,5-7H2
InChIKeyCZKWFEZLNBRGNO-UHFFFAOYSA-N
MW227.72 g/mol
LogP3.88
Rot. Bonds5

About 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene

1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene (PubChem CID 114791406) has the molecular formula C9H10ClN3S and a molecular weight of 227.72 g/mol. Its IUPAC name is 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene.

Molecular Properties

Compound Name1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene
PubChem CID114791406
Molecular FormulaC9H10ClN3S
Molecular Weight227.72 g/mol
Exact Mass227.03
IUPAC Name1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene
SMILES[N-]=[N+]=NCCSCc1ccc(Cl)cc1
InChIInChI=1S/C9H10ClN3S/c10-9-3-1-8(2-4-9)7-14-6-5-12-13-11/h1-4H,5-7H2
InChIKeyCZKWFEZLNBRGNO-UHFFFAOYSA-N
XLogP3.88
TPSA48.76 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.72
LogP ≤ 53.88
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 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene?
The IUPAC name of 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene (CID 114791406) is 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene.
What is the SMILES notation for 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene?
The canonical SMILES for 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene is [N-]=[N+]=NCCSCc1ccc(Cl)cc1.
What is the InChIKey of 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene?
The InChIKey is CZKWFEZLNBRGNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10ClN3S/c10-9-3-1-8(2-4-9)7-14-6-5-12-13-11/h1-4H,5-7H2.
What are the key properties of 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene?
1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene has a molecular weight of 227.72 g/mol, XLogP of 3.88, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-azidoethylsulfanylmethyl)-4-chlorobenzene is sourced from PubChem (CID 114791406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).