(1,1-dioxothiolan-3-yl)-diethyl-methylazanium

C9H20NO2S+ — CID 4060013

IUPAC(1,1-dioxothiolan-3-yl)-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H20NO2S/c1-4-10(3,5-2)9-6-7-13(11,12)8-9/h9H,4-8H2,1-3H3/q+1
InChIKeyUWWHYKPUCJQOSU-UHFFFAOYSA-N
MW206.33 g/mol
LogP0.66
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-diethyl-methylazanium

(1,1-dioxothiolan-3-yl)-diethyl-methylazanium (PubChem CID 4060013) has the molecular formula C9H20NO2S+ and a molecular weight of 206.33 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-diethyl-methylazanium.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-diethyl-methylazanium
PubChem CID4060013
Molecular FormulaC9H20NO2S+
Molecular Weight206.33 g/mol
Exact Mass206.12
IUPAC Name(1,1-dioxothiolan-3-yl)-diethyl-methylazanium
SMILESCC[N+](C)(CC)C1CCS(=O)(=O)C1
InChIInChI=1S/C9H20NO2S/c1-4-10(3,5-2)9-6-7-13(11,12)8-9/h9H,4-8H2,1-3H3/q+1
InChIKeyUWWHYKPUCJQOSU-UHFFFAOYSA-N
XLogP0.66
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500206.33
LogP ≤ 50.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-diethyl-methylazanium?
The IUPAC name of (1,1-dioxothiolan-3-yl)-diethyl-methylazanium (CID 4060013) is (1,1-dioxothiolan-3-yl)-diethyl-methylazanium.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-diethyl-methylazanium?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-diethyl-methylazanium is CC[N+](C)(CC)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-diethyl-methylazanium?
The InChIKey is UWWHYKPUCJQOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H20NO2S/c1-4-10(3,5-2)9-6-7-13(11,12)8-9/h9H,4-8H2,1-3H3/q+1.
What are the key properties of (1,1-dioxothiolan-3-yl)-diethyl-methylazanium?
(1,1-dioxothiolan-3-yl)-diethyl-methylazanium has a molecular weight of 206.33 g/mol, XLogP of 0.66, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-diethyl-methylazanium is sourced from PubChem (CID 4060013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).