1,3-thiazinane-6-carboxylic acid

C5H9NO2S — CID 69053295

IUPAC1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)C1CCNCS1
InChIInChI=1S/C5H9NO2S/c7-5(8)4-1-2-6-3-9-4/h4,6H,1-3H2,(H,7,8)
InChIKeyXSWOIPYIRZPROC-UHFFFAOYSA-N
MW147.20 g/mol
LogP0.12
Rot. Bonds1

About 1,3-thiazinane-6-carboxylic acid

1,3-thiazinane-6-carboxylic acid (PubChem CID 69053295) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is 1,3-thiazinane-6-carboxylic acid.

Molecular Properties

Compound Name1,3-thiazinane-6-carboxylic acid
PubChem CID69053295
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Name1,3-thiazinane-6-carboxylic acid
SMILESO=C(O)C1CCNCS1
InChIInChI=1S/C5H9NO2S/c7-5(8)4-1-2-6-3-9-4/h4,6H,1-3H2,(H,7,8)
InChIKeyXSWOIPYIRZPROC-UHFFFAOYSA-N
XLogP0.12
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 50.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1,3-thiazinane-6-carboxylic acid?
The IUPAC name of 1,3-thiazinane-6-carboxylic acid (CID 69053295) is 1,3-thiazinane-6-carboxylic acid.
What is the SMILES notation for 1,3-thiazinane-6-carboxylic acid?
The canonical SMILES for 1,3-thiazinane-6-carboxylic acid is O=C(O)C1CCNCS1.
What is the InChIKey of 1,3-thiazinane-6-carboxylic acid?
The InChIKey is XSWOIPYIRZPROC-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-5(8)4-1-2-6-3-9-4/h4,6H,1-3H2,(H,7,8).
What are the key properties of 1,3-thiazinane-6-carboxylic acid?
1,3-thiazinane-6-carboxylic acid has a molecular weight of 147.20 g/mol, XLogP of 0.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-thiazinane-6-carboxylic acid is sourced from PubChem (CID 69053295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).