1-(1,2-diazidoethyl)-4-methylsulfanylbenzene

C9H10N6S — CID 135035279

IUPAC1-(1,2-diazidoethyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(C(CN=[N+]=[N-])N=[N+]=[N-])cc1
InChIInChI=1S/C9H10N6S/c1-16-8-4-2-7(3-5-8)9(13-15-11)6-12-14-10/h2-5,9H,6H2,1H3
InChIKeyGTVRNDMWQMDWMP-UHFFFAOYSA-N
MW234.29 g/mol
LogP4.07
Rot. Bonds5

About 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene

1-(1,2-diazidoethyl)-4-methylsulfanylbenzene (PubChem CID 135035279) has the molecular formula C9H10N6S and a molecular weight of 234.29 g/mol. Its IUPAC name is 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene.

Molecular Properties

Compound Name1-(1,2-diazidoethyl)-4-methylsulfanylbenzene
PubChem CID135035279
Molecular FormulaC9H10N6S
Molecular Weight234.29 g/mol
Exact Mass234.07
IUPAC Name1-(1,2-diazidoethyl)-4-methylsulfanylbenzene
SMILESCSc1ccc(C(CN=[N+]=[N-])N=[N+]=[N-])cc1
InChIInChI=1S/C9H10N6S/c1-16-8-4-2-7(3-5-8)9(13-15-11)6-12-14-10/h2-5,9H,6H2,1H3
InChIKeyGTVRNDMWQMDWMP-UHFFFAOYSA-N
XLogP4.07
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.29
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene?
The IUPAC name of 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene (CID 135035279) is 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene.
What is the SMILES notation for 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene?
The canonical SMILES for 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene is CSc1ccc(C(CN=[N+]=[N-])N=[N+]=[N-])cc1.
What is the InChIKey of 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene?
The InChIKey is GTVRNDMWQMDWMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N6S/c1-16-8-4-2-7(3-5-8)9(13-15-11)6-12-14-10/h2-5,9H,6H2,1H3.
What are the key properties of 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene?
1-(1,2-diazidoethyl)-4-methylsulfanylbenzene has a molecular weight of 234.29 g/mol, XLogP of 4.07, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,2-diazidoethyl)-4-methylsulfanylbenzene is sourced from PubChem (CID 135035279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).