2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium

C10H24N2S2+2 — CID 3745088

IUPAC2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium
SMILES[SH2+]CCN1CCCN(CC[SH2+])CCC1
InChIInChI=1S/C10H22N2S2/c13-9-7-11-3-1-4-12(8-10-14)6-2-5-11/h13-14H,1-10H2/p+2
InChIKeyWSOOQVLSFOUZDD-UHFFFAOYSA-P
MW236.45 g/mol
LogP-0.59
Rot. Bonds4

About 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium

2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium (PubChem CID 3745088) has the molecular formula C10H24N2S2+2 and a molecular weight of 236.45 g/mol. Its IUPAC name is 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium.

Molecular Properties

Compound Name2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium
PubChem CID3745088
Molecular FormulaC10H24N2S2+2
Molecular Weight236.45 g/mol
Exact Mass236.14
IUPAC Name2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium
SMILES[SH2+]CCN1CCCN(CC[SH2+])CCC1
InChIInChI=1S/C10H22N2S2/c13-9-7-11-3-1-4-12(8-10-14)6-2-5-11/h13-14H,1-10H2/p+2
InChIKeyWSOOQVLSFOUZDD-UHFFFAOYSA-P
XLogP-0.59
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.45
LogP ≤ 5-0.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

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Related Compounds

2-[5-(2-Sulfanylethyl)-1,5-diazocan-1-yl]ethanethiol
CID 388836
Ethanethiol, 2,2'-[1,3-propanediylbis(methylimino)]bis-
CID 5255871
1,11-Di-mercapto-4,8-diethyl-4,8-diazaundecane
CID 129723715
Ethanethiol, 2,2'-[1,3-propanediylbis(ethylimino)]bis-
CID 12011572
2-[3-(Dimethylamino)propyl-(2-sulfanylethyl)amino]ethanethiol
CID 142763592
3-[Methyl-[3-[methyl(2-sulfanylethyl)amino]propyl]amino]propane-1-thiol
CID 144104991
1-(5-Propan-2-yl-1,5-diazocan-1-yl)ethanethiol
CID 156369344
2-Methyl-1-[5-(2-methyl-2-sulfanylpropyl)-1,5-diazocan-1-yl]propane-2-thiol
CID 499543
[2-Methyl-1-[5-(2-methyl-2-sulfaniumylpropyl)-1,5-diazocan-1-yl]propan-2-yl]sulfanium
CID 3752579
2-[3-(Diethylamino)propyl-(2-sulfanylethyl)amino]ethanethiol
CID 10255993
Palladium;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium
CID 50897467
Nickel;2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium
CID 50897468

Frequently Asked Questions

What is the IUPAC name of 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium?
The IUPAC name of 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium (CID 3745088) is 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium.
What is the SMILES notation for 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium?
The canonical SMILES for 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium is [SH2+]CCN1CCCN(CC[SH2+])CCC1.
What is the InChIKey of 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium?
The InChIKey is WSOOQVLSFOUZDD-UHFFFAOYSA-P. The full InChI is InChI=1S/C10H22N2S2/c13-9-7-11-3-1-4-12(8-10-14)6-2-5-11/h13-14H,1-10H2/p+2.
What are the key properties of 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium?
2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium has a molecular weight of 236.45 g/mol, XLogP of -0.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(2-sulfaniumylethyl)-1,5-diazocan-1-yl]ethylsulfanium is sourced from PubChem (CID 3745088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).