(2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid

C8H10N2O3S2 — CID 118474482

IUPAC(2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)c1nccs1
InChIInChI=1S/C8H10N2O3S2/c11-7(12)6-2-1-4-10(6)15(13)8-9-3-5-14-8/h3,5-6H,1-2,4H2,(H,11,12)/t6-,15?/m0/s1
InChIKeyFXICOUJFKUXCKZ-DJMHDKPGSA-N
MW246.31 g/mol
LogP0.71
Rot. Bonds3

About (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid

(2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid (PubChem CID 118474482) has the molecular formula C8H10N2O3S2 and a molecular weight of 246.31 g/mol. Its IUPAC name is (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid
PubChem CID118474482
Molecular FormulaC8H10N2O3S2
Molecular Weight246.31 g/mol
Exact Mass246.01
IUPAC Name(2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1S(=O)c1nccs1
InChIInChI=1S/C8H10N2O3S2/c11-7(12)6-2-1-4-10(6)15(13)8-9-3-5-14-8/h3,5-6H,1-2,4H2,(H,11,12)/t6-,15?/m0/s1
InChIKeyFXICOUJFKUXCKZ-DJMHDKPGSA-N
XLogP0.71
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 50.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid (CID 118474482) is (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1S(=O)c1nccs1.
What is the InChIKey of (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid?
The InChIKey is FXICOUJFKUXCKZ-DJMHDKPGSA-N. The full InChI is InChI=1S/C8H10N2O3S2/c11-7(12)6-2-1-4-10(6)15(13)8-9-3-5-14-8/h3,5-6H,1-2,4H2,(H,11,12)/t6-,15?/m0/s1.
What are the key properties of (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid?
(2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid has a molecular weight of 246.31 g/mol, XLogP of 0.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 118474482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).