(1,1-dioxothiolan-3-yl)azanium acetate

C6H13NO4S — CID 43827459

IUPAC(1,1-dioxothiolan-3-yl)azanium acetate
SMILESCC(=O)[O-].[NH3+]C1CCS(=O)(=O)C1
InChIInChI=1S/C4H9NO2S.C2H4O2/c5-4-1-2-8(6,7)3-4;1-2(3)4/h4H,1-3,5H2;1H3,(H,3,4)
InChIKeySGIBICULZDGTTN-UHFFFAOYSA-N
MW195.24 g/mol
LogP-2.83
Rot. Bonds

About (1,1-dioxothiolan-3-yl)azanium acetate

(1,1-dioxothiolan-3-yl)azanium acetate (PubChem CID 43827459) has the molecular formula C6H13NO4S and a molecular weight of 195.24 g/mol. Its IUPAC name is (1,1-dioxothiolan-3-yl)azanium acetate.

Molecular Properties

Compound Name(1,1-dioxothiolan-3-yl)azanium acetate
PubChem CID43827459
Molecular FormulaC6H13NO4S
Molecular Weight195.24 g/mol
Exact Mass195.06
IUPAC Name(1,1-dioxothiolan-3-yl)azanium acetate
SMILESCC(=O)[O-].[NH3+]C1CCS(=O)(=O)C1
InChIInChI=1S/C4H9NO2S.C2H4O2/c5-4-1-2-8(6,7)3-4;1-2(3)4/h4H,1-3,5H2;1H3,(H,3,4)
InChIKeySGIBICULZDGTTN-UHFFFAOYSA-N
XLogP-2.83
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.24
LogP ≤ 5-2.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1,1-dioxothiolan-3-yl)propanoate
CID 57370501
2-(1,1-dioxothiolan-3-yl)sulfanylacetate
CID 3094616
N-[(3S)-1,1-dioxothiolan-3-yl]acetamide
CID 7114858
1,1-dioxothiolan-3-amine;sulfuric acid
CID 154884353
1-(1,1-dioxothian-4-yl)ethanone
CID 18715022
N-[(3R)-1,1-dioxothiolan-3-yl]-N-methylcarbamothioate
CID 7059128
4-methyl-1,1-dioxothiane-3-carboxylic acid
CID 84772401
(3R,4R)-3,4-dimethylthiane 1,1-dioxide
CID 58714657
1,3-bis(1,1-dioxothiolan-3-yl)-1,3-dimethylurea
CID 108989373
2-(1,1-dioxothiolan-3-yl)propanoic acid
CID 57370502
vanadium;triacetate;hydrate
CID 102418603
(3S)-1,1-dioxothiolane-3-sulfonate
CID 7088081

Frequently Asked Questions

What is the IUPAC name of (1,1-dioxothiolan-3-yl)azanium acetate?
The IUPAC name of (1,1-dioxothiolan-3-yl)azanium acetate (CID 43827459) is (1,1-dioxothiolan-3-yl)azanium acetate.
What is the SMILES notation for (1,1-dioxothiolan-3-yl)azanium acetate?
The canonical SMILES for (1,1-dioxothiolan-3-yl)azanium acetate is CC(=O)[O-].[NH3+]C1CCS(=O)(=O)C1.
What is the InChIKey of (1,1-dioxothiolan-3-yl)azanium acetate?
The InChIKey is SGIBICULZDGTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO2S.C2H4O2/c5-4-1-2-8(6,7)3-4;1-2(3)4/h4H,1-3,5H2;1H3,(H,3,4).
What are the key properties of (1,1-dioxothiolan-3-yl)azanium acetate?
(1,1-dioxothiolan-3-yl)azanium acetate has a molecular weight of 195.24 g/mol, XLogP of -2.83, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-dioxothiolan-3-yl)azanium acetate is sourced from PubChem (CID 43827459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).