1,1-dioxo-1,4-thiazinane-3-carboxylic acid

C5H9NO4S — CID 65173354

IUPAC1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1
InChIInChI=1S/C5H9NO4S/c7-5(8)4-3-11(9,10)2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyPPAKHTONXJJHHK-UHFFFAOYSA-N
MW179.20 g/mol
LogP-1.54
Rot. Bonds1

About 1,1-dioxo-1,4-thiazinane-3-carboxylic acid

1,1-dioxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 65173354) has the molecular formula C5H9NO4S and a molecular weight of 179.20 g/mol. Its IUPAC name is 1,1-dioxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name1,1-dioxo-1,4-thiazinane-3-carboxylic acid
PubChem CID65173354
Molecular FormulaC5H9NO4S
Molecular Weight179.20 g/mol
Exact Mass179.03
IUPAC Name1,1-dioxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)(=O)CCN1
InChIInChI=1S/C5H9NO4S/c7-5(8)4-3-11(9,10)2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyPPAKHTONXJJHHK-UHFFFAOYSA-N
XLogP-1.54
TPSA83.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.20
LogP ≤ 5-1.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 1,1-dioxo-1,4-thiazinane-3-carboxylic acid (CID 65173354) is 1,1-dioxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 1,1-dioxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)(=O)CCN1.
What is the InChIKey of 1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is PPAKHTONXJJHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO4S/c7-5(8)4-3-11(9,10)2-1-6-4/h4,6H,1-3H2,(H,7,8).
What are the key properties of 1,1-dioxo-1,4-thiazinane-3-carboxylic acid?
1,1-dioxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 179.20 g/mol, XLogP of -1.54, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1-dioxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 65173354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).