thiomorpholin-4-ium-3-carboxylate

C5H9NO2S — CID 25202002

IUPACthiomorpholin-4-ium-3-carboxylate
SMILESO=C([O-])C1CSCC[NH2+]1
InChIInChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyJOKIQGQOKXGHDV-UHFFFAOYSA-N
MW147.20 g/mol
LogP-2.58
Rot. Bonds1

About thiomorpholin-4-ium-3-carboxylate

thiomorpholin-4-ium-3-carboxylate (PubChem CID 25202002) has the molecular formula C5H9NO2S and a molecular weight of 147.20 g/mol. Its IUPAC name is thiomorpholin-4-ium-3-carboxylate.

Molecular Properties

Compound Namethiomorpholin-4-ium-3-carboxylate
PubChem CID25202002
Molecular FormulaC5H9NO2S
Molecular Weight147.20 g/mol
Exact Mass147.04
IUPAC Namethiomorpholin-4-ium-3-carboxylate
SMILESO=C([O-])C1CSCC[NH2+]1
InChIInChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8)
InChIKeyJOKIQGQOKXGHDV-UHFFFAOYSA-N
XLogP-2.58
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500147.20
LogP ≤ 5-2.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of thiomorpholin-4-ium-3-carboxylate?
The IUPAC name of thiomorpholin-4-ium-3-carboxylate (CID 25202002) is thiomorpholin-4-ium-3-carboxylate.
What is the SMILES notation for thiomorpholin-4-ium-3-carboxylate?
The canonical SMILES for thiomorpholin-4-ium-3-carboxylate is O=C([O-])C1CSCC[NH2+]1.
What is the InChIKey of thiomorpholin-4-ium-3-carboxylate?
The InChIKey is JOKIQGQOKXGHDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H9NO2S/c7-5(8)4-3-9-2-1-6-4/h4,6H,1-3H2,(H,7,8).
What are the key properties of thiomorpholin-4-ium-3-carboxylate?
thiomorpholin-4-ium-3-carboxylate has a molecular weight of 147.20 g/mol, XLogP of -2.58, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for thiomorpholin-4-ium-3-carboxylate is sourced from PubChem (CID 25202002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).