(1,1-dioxothiolan-3-yl)methyl-methanidylazanium

C6H13NO2S — CID 155624923

IUPAC(1,1-dioxothiolan-3-yl)methyl-methanidylazanium
SMILES[CH2-][NH2+]CC1CCS(=O)(=O)C1
InChIInChI=1S/C6H13NO2S/c1-7-4-6-2-3-10(8,9)5-6/h6H,1-5,7H2
InChIKeyYGRWTFLVAGLYHV-UHFFFAOYSA-N
MW163.24 g/mol
LogP-1.22
Rot. Bonds2

About (1,1-dioxothiolan-3-yl)methyl-methanidylazanium

(1,1-dioxothiolan-3-yl)methyl-methanidylazanium (PubChem CID 155624923) has the molecular formula C6H13NO2S and a molecular weight of 163.24 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)methyl-methanidylazanium.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)methyl-methanidylazanium
PubChem CID155624923
Molecular FormulaC6H13NO2S
Molecular Weight163.24 g/mol
Exact Mass163.07
IUPAC Name(1,1-dioxothiolan-3-yl)methyl-methanidylazanium
SMILES[CH2-][NH2+]CC1CCS(=O)(=O)C1
InChIInChI=1S/C6H13NO2S/c1-7-4-6-2-3-10(8,9)5-6/h6H,1-5,7H2
InChIKeyYGRWTFLVAGLYHV-UHFFFAOYSA-N
XLogP-1.22
TPSA50.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.24
LogP ≤ 5-1.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-Methyl-3-(methylamino)-1lambda6-thiolane-1,1-dione hydrochloride
CID 18559021
3-(Aminomethyl)-1lambda6-thiolane-1,1-dione
CID 2772225
3-Methyl-3-(methylamino)thiolane-1,1-dione
CID 3113017
3-(Aminomethyl)-1lambda6-thiolane-1,1-dione hydrochloride
CID 11286884
3-[(Methylamino)methyl]-1lambda6-thiolane-1,1-dione
CID 53536960
3-[(Methylamino)methyl]-1lambda6-thiolane-1,1-dione hydrochloride
CID 53536959
3-(Ethanesulfonyl)pyrrolidine hydrochloride
CID 72716323
N,3-dimethyltetrahydrothiophen-3-aminium 1,1-dioxide
CID 3848874
Methyl(sulfolanyl)amine hydrochloride
CID 70541826
3-(Ethanesulfonyl)pyrrolidine
CID 53403988
3-(Propane-2-sulfonyl)pyrrolidine
CID 71777939
3-(2-Methylpropane-2-sulfonyl)pyrrolidine
CID 76145204

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)methyl-methanidylazanium?
The IUPAC name of (1,1-dioxothiolan-3-yl)methyl-methanidylazanium (CID 155624923) is (1,1-dioxothiolan-3-yl)methyl-methanidylazanium.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)methyl-methanidylazanium?
The canonical SMILES for (1,1-dioxothiolan-3-yl)methyl-methanidylazanium is [CH2-][NH2+]CC1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)methyl-methanidylazanium?
The InChIKey is YGRWTFLVAGLYHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO2S/c1-7-4-6-2-3-10(8,9)5-6/h6H,1-5,7H2.
What are the key properties of (1,1-dioxothiolan-3-yl)methyl-methanidylazanium?
(1,1-dioxothiolan-3-yl)methyl-methanidylazanium has a molecular weight of 163.24 g/mol, XLogP of -1.22, 2 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)methyl-methanidylazanium is sourced from PubChem (CID 155624923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).