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

C5H9NO3S — CID 5321943

IUPAC1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)CCN1
InChIInChI=1S/C5H9NO3S/c7-5(8)4-3-10(9)2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyXXMSBUDHKMHMTJ-UHFFFAOYSA-N
MW163.20 g/mol
LogP-1.21
Rot. Bonds1

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

1-oxo-1,4-thiazinane-3-carboxylic acid (PubChem CID 5321943) has the molecular formula C5H9NO3S and a molecular weight of 163.20 g/mol. Its IUPAC name is 1-oxo-1,4-thiazinane-3-carboxylic acid.

Molecular Properties

Compound Name1-oxo-1,4-thiazinane-3-carboxylic acid
PubChem CID5321943
Molecular FormulaC5H9NO3S
Molecular Weight163.20 g/mol
Exact Mass163.03
IUPAC Name1-oxo-1,4-thiazinane-3-carboxylic acid
SMILESO=C(O)C1CS(=O)CCN1
InChIInChI=1S/C5H9NO3S/c7-5(8)4-3-10(9)2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyXXMSBUDHKMHMTJ-UHFFFAOYSA-N
XLogP-1.21
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.20
LogP ≤ 5-1.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-oxo-1,4-thiazinane-3-carboxylic acid?
The IUPAC name of 1-oxo-1,4-thiazinane-3-carboxylic acid (CID 5321943) is 1-oxo-1,4-thiazinane-3-carboxylic acid.
What is the SMILES notation for 1-oxo-1,4-thiazinane-3-carboxylic acid?
The canonical SMILES for 1-oxo-1,4-thiazinane-3-carboxylic acid is O=C(O)C1CS(=O)CCN1.
What is the InChIKey of 1-oxo-1,4-thiazinane-3-carboxylic acid?
The InChIKey is XXMSBUDHKMHMTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO3S/c7-5(8)4-3-10(9)2-1-6-4/h4,6H,1-3H2,(H,7,8).
What are the key properties of 1-oxo-1,4-thiazinane-3-carboxylic acid?
1-oxo-1,4-thiazinane-3-carboxylic acid has a molecular weight of 163.20 g/mol, XLogP of -1.21, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-oxo-1,4-thiazinane-3-carboxylic acid is sourced from PubChem (CID 5321943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).