(1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate

C8H19NO4S2 — CID 45148607

IUPAC(1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate
SMILESCS(=O)[O-].C[N+](C)(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H16NO2S.CH4O2S/c1-8(2,3)7-4-5-11(9,10)6-7;1-4(2)3/h7H,4-6H2,1-3H3;1H3,(H,2,3)/q+1;/p-1
InChIKeyKMGPKYSTSOZPFS-UHFFFAOYSA-M
MW257.38 g/mol
LogP-0.62
Rot. Bonds1

About (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate

(1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate (PubChem CID 45148607) has the molecular formula C8H19NO4S2 and a molecular weight of 257.38 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate
PubChem CID45148607
Molecular FormulaC8H19NO4S2
Molecular Weight257.38 g/mol
Exact Mass257.08
IUPAC Name(1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate
SMILESCS(=O)[O-].C[N+](C)(C)C1CCS(=O)(=O)C1
InChIInChI=1S/C7H16NO2S.CH4O2S/c1-8(2,3)7-4-5-11(9,10)6-7;1-4(2)3/h7H,4-6H2,1-3H3;1H3,(H,2,3)/q+1;/p-1
InChIKeyKMGPKYSTSOZPFS-UHFFFAOYSA-M
XLogP-0.62
TPSA74.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.38
LogP ≤ 5-0.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R)-1,1-dioxothiolan-3-yl]-diethyl-methylazanium
CID 40590623
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
sodium (1,1-dioxothian-4-yl)methanesulfinate
CID 165449700
N-[(3S)-1,1-dioxothiolan-3-yl]ethanimine
CID 92852112
(3R)-3-methylsulfanylthiolane 1,1-dioxide
CID 51415830
cyclohexyl(trimethyl)azanium nitrate
CID 15953491
(3S)-1,1-dioxothiolan-3-ol
CID 98144245
3-ethyl-5-methyl-1,4-thiazepane 1,1-dioxide
CID 66233541
(1,1-dioxothiolan-3-yl)azanium acetate
CID 43827459
O-[1-(1,1-dioxothiolan-3-yl)ethyl]hydroxylamine
CID 117104622
3,4-diethylthiane 1,1-dioxide
CID 89014095
(3S)-1,1-dioxothiolane-3-sulfonate
CID 7088081

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate?
The IUPAC name of (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate (CID 45148607) is (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate?
The canonical SMILES for (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate is CS(=O)[O-].C[N+](C)(C)C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate?
The InChIKey is KMGPKYSTSOZPFS-UHFFFAOYSA-M. The full InChI is InChI=1S/C7H16NO2S.CH4O2S/c1-8(2,3)7-4-5-11(9,10)6-7;1-4(2)3/h7H,4-6H2,1-3H3;1H3,(H,2,3)/q+1;/p-1.
What are the key properties of (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate?
(1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate has a molecular weight of 257.38 g/mol, XLogP of -0.62, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)-trimethylazanium;methanesulfinate is sourced from PubChem (CID 45148607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).