3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium

C11H26N2O2S+2 — CID 16637216

IUPAC3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium
SMILESCC[NH+](CC)CCC[NH2+]C1CCS(=O)(=O)C1
InChIInChI=1S/C11H24N2O2S/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11/h11-12H,3-10H2,1-2H3/p+2
InChIKeySPLKEQUSHJHMGF-UHFFFAOYSA-P
MW250.41 g/mol
LogP-1.95
Rot. Bonds7

About 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium

3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium (PubChem CID 16637216) has the molecular formula C11H26N2O2S+2 and a molecular weight of 250.41 g/mol. Its IUPAC name is 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium.

Molecular Properties

Compound Name3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium
PubChem CID16637216
Molecular FormulaC11H26N2O2S+2
Molecular Weight250.41 g/mol
Exact Mass250.17
IUPAC Name3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium
SMILESCC[NH+](CC)CCC[NH2+]C1CCS(=O)(=O)C1
InChIInChI=1S/C11H24N2O2S/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11/h11-12H,3-10H2,1-2H3/p+2
InChIKeySPLKEQUSHJHMGF-UHFFFAOYSA-P
XLogP-1.95
TPSA55.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.41
LogP ≤ 5-1.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Ethylamino)tetrahydrothiophene 1,1-dioxide
CID 2772117
N-butyl-N-(1,1-dioxidotetrahydrothien-3-yl)amine hydrochloride
CID 12643601
3-(Butylamino)-1lambda6-thiolane-1,1-dione
CID 2831159
3-(Isobutylamino)tetrahydrothiophene 1,1-dioxide hydrochloride
CID 16187048
3-({2-[Bis(propan-2-yl)amino]ethyl}amino)-1lambda6-thiolane-1,1-dione dihydrochloride
CID 16247645
Tetrahydro-N-methylthiophen-3-amine 1,1-dioxide
CID 2736805
3-(Methylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 2770817
N'-(1,1-Dioxo-tetrahydro-1lambda*6*-thiophen-3-yl)-N,N-diethyl-propane-1,3-diamine hydrochloride
CID 6603363
N'-(1,1-Dioxidotetrahydrothien-3-Yl)-N,N-Diethylethane-1,2-Diamine
CID 16226707
[1-(Ethanesulfonyl)propan-2-yl](ethyl)amine
CID 54593046
3-(Ethylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 16248236
N-(1,1-dioxothiolan-3-yl)-N',N'-diethylpropane-1,3-diamine
CID 649823

Frequently Asked Questions

What is the IUPAC name of 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium?
The IUPAC name of 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium (CID 16637216) is 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium.
What is the SMILES notation for 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium?
The canonical SMILES for 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium is CC[NH+](CC)CCC[NH2+]C1CCS(=O)(=O)C1.
What is the InChIKey of 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium?
The InChIKey is SPLKEQUSHJHMGF-UHFFFAOYSA-P. The full InChI is InChI=1S/C11H24N2O2S/c1-3-13(4-2)8-5-7-12-11-6-9-16(14,15)10-11/h11-12H,3-10H2,1-2H3/p+2.
What are the key properties of 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium?
3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium has a molecular weight of 250.41 g/mol, XLogP of -1.95, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1,1-dioxothiolan-3-yl)azaniumyl]propyl-diethylazanium is sourced from PubChem (CID 16637216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).