3,4-diazidobutylsulfanylbenzene

C10H12N6S — CID 138964211

IUPAC3,4-diazidobutylsulfanylbenzene
SMILES[N-]=[N+]=NCC(CCSc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H12N6S/c11-15-13-8-9(14-16-12)6-7-17-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyPXNQEEAGCXOEDL-UHFFFAOYSA-N
MW248.31 g/mol
LogP4.16
Rot. Bonds7

About 3,4-diazidobutylsulfanylbenzene

3,4-diazidobutylsulfanylbenzene (PubChem CID 138964211) has the molecular formula C10H12N6S and a molecular weight of 248.31 g/mol. Its IUPAC name is 3,4-diazidobutylsulfanylbenzene.

Molecular Properties

Compound Name3,4-diazidobutylsulfanylbenzene
PubChem CID138964211
Molecular FormulaC10H12N6S
Molecular Weight248.31 g/mol
Exact Mass248.08
IUPAC Name3,4-diazidobutylsulfanylbenzene
SMILES[N-]=[N+]=NCC(CCSc1ccccc1)N=[N+]=[N-]
InChIInChI=1S/C10H12N6S/c11-15-13-8-9(14-16-12)6-7-17-10-4-2-1-3-5-10/h1-5,9H,6-8H2
InChIKeyPXNQEEAGCXOEDL-UHFFFAOYSA-N
XLogP4.16
TPSA97.52 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 54.16
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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Related Compounds

[(4-Aminobutyl)sulfanyl]benzene
CID 14708924
1-(Phenylthio)-2-aminopropane
CID 150957
4-Phenylthiobut-2-ylamine
CID 15889487
3-Azidobut-1-ynylsulfanylbenzene
CID 11506671
1-Azidoprop-2-ynylsulfanylbenzene
CID 11542906
[(2-Azidoethyl)sulfanyl]benzene
CID 13584846
4-Azidobutylsulfonylbenzene
CID 59412209
(2-Azido-1-fluoroethyl)sulfanylbenzene
CID 21589688
(2S)-1-phenylsulfanylpropan-2-amine
CID 13628020
(R)-1-Phenylthio-2-propylamine
CID 13628021
1-(4-Azidobutylsulfinyl)-4-fluorobenzene
CID 142725957
4-Azidobutylsulfanylbenzene
CID 85737087

Frequently Asked Questions

What is the IUPAC name of 3,4-diazidobutylsulfanylbenzene?
The IUPAC name of 3,4-diazidobutylsulfanylbenzene (CID 138964211) is 3,4-diazidobutylsulfanylbenzene.
What is the SMILES notation for 3,4-diazidobutylsulfanylbenzene?
The canonical SMILES for 3,4-diazidobutylsulfanylbenzene is [N-]=[N+]=NCC(CCSc1ccccc1)N=[N+]=[N-].
What is the InChIKey of 3,4-diazidobutylsulfanylbenzene?
The InChIKey is PXNQEEAGCXOEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N6S/c11-15-13-8-9(14-16-12)6-7-17-10-4-2-1-3-5-10/h1-5,9H,6-8H2.
What are the key properties of 3,4-diazidobutylsulfanylbenzene?
3,4-diazidobutylsulfanylbenzene has a molecular weight of 248.31 g/mol, XLogP of 4.16, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diazidobutylsulfanylbenzene is sourced from PubChem (CID 138964211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).