2-butyl-1,3-thiazolidin-3-ium-4-carboxylate

C8H15NO2S — CID 5227815

IUPAC2-butyl-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCCCC1[NH2+]C(C(=O)[O-])CS1
InChIInChI=1S/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyPLPKWDIJKMEYHO-UHFFFAOYSA-N
MW189.28 g/mol
LogP-1.07
Rot. Bonds4

About 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate

2-butyl-1,3-thiazolidin-3-ium-4-carboxylate (PubChem CID 5227815) has the molecular formula C8H15NO2S and a molecular weight of 189.28 g/mol. Its IUPAC name is 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate.

Molecular Properties

Compound Name2-butyl-1,3-thiazolidin-3-ium-4-carboxylate
PubChem CID5227815
Molecular FormulaC8H15NO2S
Molecular Weight189.28 g/mol
Exact Mass189.08
IUPAC Name2-butyl-1,3-thiazolidin-3-ium-4-carboxylate
SMILESCCCCC1[NH2+]C(C(=O)[O-])CS1
InChIInChI=1S/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11)
InChIKeyPLPKWDIJKMEYHO-UHFFFAOYSA-N
XLogP-1.07
TPSA56.74 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.28
LogP ≤ 5-1.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate?
The IUPAC name of 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate (CID 5227815) is 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate.
What is the SMILES notation for 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate?
The canonical SMILES for 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate is CCCCC1[NH2+]C(C(=O)[O-])CS1.
What is the InChIKey of 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate?
The InChIKey is PLPKWDIJKMEYHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2S/c1-2-3-4-7-9-6(5-12-7)8(10)11/h6-7,9H,2-5H2,1H3,(H,10,11).
What are the key properties of 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate?
2-butyl-1,3-thiazolidin-3-ium-4-carboxylate has a molecular weight of 189.28 g/mol, XLogP of -1.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-1,3-thiazolidin-3-ium-4-carboxylate is sourced from PubChem (CID 5227815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).