(2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate

C5H9NO4S — CID 138403899

IUPAC(2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate
SMILES[NH3+][C@H]1C[C@H](C(=O)[O-])S(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c6-3-1-4(5(7)8)11(9,10)2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m0/s1
InChIKeyXXXGOEMFPBKAPK-IUYQGCFVSA-N
MW179.20 g/mol
LogP-3.47
Rot. Bonds1

About (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate

(2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate (PubChem CID 138403899) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate.

Molecular Properties

Compound Name(2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate
PubChem CID138403899
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name(2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate
SMILES[NH3+][C@H]1C[C@H](C(=O)[O-])S(=O)(=O)C1
InChIInChI=1S/C5H9NO4S/c6-3-1-4(5(7)8)11(9,10)2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m0/s1
InChIKeyXXXGOEMFPBKAPK-IUYQGCFVSA-N
XLogP-3.47
TPSA101.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-3.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate?
The IUPAC name of (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate (CID 138403899) is (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate.
What is the SMILES notation for (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate?
The canonical SMILES for (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate is [NH3+][C@H]1C[C@H](C(=O)[O-])S(=O)(=O)C1.
What is the InChIKey of (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate?
The InChIKey is XXXGOEMFPBKAPK-IUYQGCFVSA-N. The full InChI is InChI=1S/C5H9NO4S/c6-3-1-4(5(7)8)11(9,10)2-3/h3-4H,1-2,6H2,(H,7,8)/t3-,4+/m0/s1.
What are the key properties of (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate?
(2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate has a molecular weight of 179.20 g/mol, XLogP of -3.47, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S)-4-azaniumyl-1,1-dioxothiolane-2-carboxylate is sourced from PubChem (CID 138403899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).