4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid

C6H6N2O6S — CID 7034936

IUPAC4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsnc1[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C6H6N2O6S/c9-3(4(10)6(13)14)1-2(5(11)12)8-15-7-1/h3-4,9-10H,(H,11,12)(H,13,14)/t3-,4-/m0/s1
InChIKeyXQRRMXXBIQWFFG-IMJSIDKUSA-N
MW234.19 g/mol
LogP-1.28
Rot. Bonds4

About 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid

4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid (PubChem CID 7034936) has the molecular formula C6H6N2O6S and a molecular weight of 234.19 g/mol. Its IUPAC name is 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid.

Molecular Properties

Compound Name4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid
PubChem CID7034936
Molecular FormulaC6H6N2O6S
Molecular Weight234.19 g/mol
Exact Mass233.99
IUPAC Name4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid
SMILESO=C(O)c1nsnc1[C@H](O)[C@H](O)C(=O)O
InChIInChI=1S/C6H6N2O6S/c9-3(4(10)6(13)14)1-2(5(11)12)8-15-7-1/h3-4,9-10H,(H,11,12)(H,13,14)/t3-,4-/m0/s1
InChIKeyXQRRMXXBIQWFFG-IMJSIDKUSA-N
XLogP-1.28
TPSA140.84 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.19
LogP ≤ 5-1.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid?
The IUPAC name of 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid (CID 7034936) is 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid.
What is the SMILES notation for 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid?
The canonical SMILES for 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid is O=C(O)c1nsnc1[C@H](O)[C@H](O)C(=O)O.
What is the InChIKey of 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid?
The InChIKey is XQRRMXXBIQWFFG-IMJSIDKUSA-N. The full InChI is InChI=1S/C6H6N2O6S/c9-3(4(10)6(13)14)1-2(5(11)12)8-15-7-1/h3-4,9-10H,(H,11,12)(H,13,14)/t3-,4-/m0/s1.
What are the key properties of 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid?
4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid has a molecular weight of 234.19 g/mol, XLogP of -1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1S,2S)-2-carboxy-1,2-dihydroxyethyl]-1,2,5-thiadiazole-3-carboxylic acid is sourced from PubChem (CID 7034936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).