(1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium

C7H15FNO2S+ — CID 178137021

IUPAC(1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium
SMILESC[N+](C)(CCF)C1CS(=O)(=O)C1
InChIInChI=1S/C7H15FNO2S/c1-9(2,4-3-8)7-5-12(10,11)6-7/h7H,3-6H2,1-2H3/q+1
InChIKeyMYGLJGCVLOVXTC-UHFFFAOYSA-N
MW196.27 g/mol
LogP-0.17
Rot. Bonds3

About (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium

(1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium (PubChem CID 178137021) has the molecular formula C7H15FNO2S+ and a molecular weight of 196.27 g/mol. Its IUPAC name is (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium.

Molecular Properties

Compound Name(1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium
PubChem CID178137021
Molecular FormulaC7H15FNO2S+
Molecular Weight196.27 g/mol
Exact Mass196.08
IUPAC Name(1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium
SMILESC[N+](C)(CCF)C1CS(=O)(=O)C1
InChIInChI=1S/C7H15FNO2S/c1-9(2,4-3-8)7-5-12(10,11)6-7/h7H,3-6H2,1-2H3/q+1
InChIKeyMYGLJGCVLOVXTC-UHFFFAOYSA-N
XLogP-0.17
TPSA34.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.27
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-Fluoro-1-(2-methylsulfonylethyl)azetidine
CID 123907074
3-Fluoro-1-methyl-3-methylsulfonylazetidine
CID 155466454
3-Fluoro-1-methyl-3-propan-2-ylsulfonylazetidine
CID 164831350
N,N-dimethyl-1,1-dioxothietan-3-amine
CID 86191540
N,N,2-trimethyl-1,1-dioxothietan-3-amine
CID 134895548
3-Fluoro-1-(1-methylsulfonylpropan-2-yl)azetidine
CID 130684643
3-Methylsulfonyl-1-propan-2-ylazetidine
CID 22896260
N-methyl-N-(2-methylsulfonylethyl)propan-2-amine
CID 59255045
3-Methylsulfonyl-1-propylazetidine
CID 68093321
1-(2-Methylsulfonylethyl)azetidine
CID 123971388
1-Ethyl-3-methylsulfonylazetidine
CID 123994374
1-Cyclopropyl-3-methylsulfonylazetidine
CID 139502472

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium?
The IUPAC name of (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium (CID 178137021) is (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium.
What is the SMILES notation for (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium?
The canonical SMILES for (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium is C[N+](C)(CCF)C1CS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium?
The InChIKey is MYGLJGCVLOVXTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H15FNO2S/c1-9(2,4-3-8)7-5-12(10,11)6-7/h7H,3-6H2,1-2H3/q+1.
What are the key properties of (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium?
(1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium has a molecular weight of 196.27 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothietan-3-yl)-(2-fluoroethyl)-dimethylazanium is sourced from PubChem (CID 178137021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).