(1,1-dioxothiolan-3-yl)-diethylazanium chloride

C8H18ClNO2S — CID 44891414

IUPAC(1,1-dioxothiolan-3-yl)-diethylazanium chloride
SMILESCC[NH+](CC)C1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C8H17NO2S.ClH/c1-3-9(4-2)8-5-6-12(10,11)7-8;/h8H,3-7H2,1-2H3;1H
InChIKeyNJTNUZWRCPJSOJ-UHFFFAOYSA-N
MW227.76 g/mol
LogP-3.90
Rot. Bonds3

About (1,1-dioxothiolan-3-yl)-diethylazanium chloride

(1,1-dioxothiolan-3-yl)-diethylazanium chloride (PubChem CID 44891414) has the molecular formula C8H18ClNO2S and a molecular weight of 227.76 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-diethylazanium chloride.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-diethylazanium chloride
PubChem CID44891414
Molecular FormulaC8H18ClNO2S
Molecular Weight227.76 g/mol
Exact Mass227.07
IUPAC Name(1,1-dioxothiolan-3-yl)-diethylazanium chloride
SMILESCC[NH+](CC)C1CCS(=O)(=O)C1.[Cl-]
InChIInChI=1S/C8H17NO2S.ClH/c1-3-9(4-2)8-5-6-12(10,11)7-8;/h8H,3-7H2,1-2H3;1H
InChIKeyNJTNUZWRCPJSOJ-UHFFFAOYSA-N
XLogP-3.90
TPSA38.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.76
LogP ≤ 5-3.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

bis(carboxymethyl)-(1,1-dioxothiolan-3-yl)azanium
CID 18801477
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(6-hydroxy-1,3-benzodioxol-5-yl)methyl]azanium
CID 9242119
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
CID 9242132
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(2-hydroxy-4-methyl-5-propan-2-ylphenyl)methyl]azanium
CID 9242140
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]azanium
CID 9242944
[(3R)-1,1-dioxothiolan-3-yl]-ethyl-[[(4R)-4-methyl-3-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]methyl]azanium
CID 9242351
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[(5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-2-yl)methyl]azanium
CID 9242923
(6,8-dichloro-3-sulfanylidene-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243320
[(3S)-1,1-dioxothiolan-3-yl]-ethyl-[[5-(furan-2-yl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl]azanium
CID 9242790
3,4-diethylthiane 1,1-dioxide
CID 89014095
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3R)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243390
[5-(3-chlorophenyl)-2-sulfanylidene-1,3,4-oxadiazol-3-yl]methyl-[(3S)-1,1-dioxothiolan-3-yl]-ethylazanium
CID 9243397

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-diethylazanium chloride?
The IUPAC name of (1,1-dioxothiolan-3-yl)-diethylazanium chloride (CID 44891414) is (1,1-dioxothiolan-3-yl)-diethylazanium chloride.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-diethylazanium chloride?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-diethylazanium chloride is CC[NH+](CC)C1CCS(=O)(=O)C1.[Cl-].
What is the InChIKey of (1,1-dioxothiolan-3-yl)-diethylazanium chloride?
The InChIKey is NJTNUZWRCPJSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H17NO2S.ClH/c1-3-9(4-2)8-5-6-12(10,11)7-8;/h8H,3-7H2,1-2H3;1H.
What are the key properties of (1,1-dioxothiolan-3-yl)-diethylazanium chloride?
(1,1-dioxothiolan-3-yl)-diethylazanium chloride has a molecular weight of 227.76 g/mol, XLogP of -3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-diethylazanium chloride is sourced from PubChem (CID 44891414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).