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

C9H22N2O2S+2 — CID 7116136

IUPAC3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium
SMILESC[NH+](C)CCC[NH2+][C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H20N2O2S/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9/h9-10H,3-8H2,1-2H3/p+2/t9-/m0/s1
InChIKeyUBHGENRARYNHMB-VIFPVBQESA-P
MW222.35 g/mol
LogP-2.73
Rot. Bonds5

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

3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium (PubChem CID 7116136) has the molecular formula C9H22N2O2S+2 and a molecular weight of 222.35 g/mol. Its IUPAC name is 3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium
PubChem CID7116136
Molecular FormulaC9H22N2O2S+2
Molecular Weight222.35 g/mol
Exact Mass222.14
IUPAC Name3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium
SMILESC[NH+](C)CCC[NH2+][C@H]1CCS(=O)(=O)C1
InChIInChI=1S/C9H20N2O2S/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9/h9-10H,3-8H2,1-2H3/p+2/t9-/m0/s1
InChIKeyUBHGENRARYNHMB-VIFPVBQESA-P
XLogP-2.73
TPSA55.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.35
LogP ≤ 5-2.73
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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Frequently Asked Questions

What is the IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium?
The IUPAC name of 3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium (CID 7116136) is 3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium.
What is the SMILES notation for 3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium?
The canonical SMILES for 3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium is C[NH+](C)CCC[NH2+][C@H]1CCS(=O)(=O)C1.
What is the InChIKey of 3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium?
The InChIKey is UBHGENRARYNHMB-VIFPVBQESA-P. The full InChI is InChI=1S/C9H20N2O2S/c1-11(2)6-3-5-10-9-4-7-14(12,13)8-9/h9-10H,3-8H2,1-2H3/p+2/t9-/m0/s1.
What are the key properties of 3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium?
3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium has a molecular weight of 222.35 g/mol, XLogP of -2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3S)-1,1-dioxothiolan-3-yl]azaniumyl]propyl-dimethylazanium is sourced from PubChem (CID 7116136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).