2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid

C6H8N2O2S — CID 130815207

IUPAC2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid
SMILESCC(Cc1cnsn1)C(=O)O
InChIInChI=1S/C6H8N2O2S/c1-4(6(9)10)2-5-3-7-11-8-5/h3-4H,2H2,1H3,(H,9,10)
InChIKeyXAXLDKVOSCIYTI-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.80
Rot. Bonds3

About 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid

2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid (PubChem CID 130815207) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid
PubChem CID130815207
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid
SMILESCC(Cc1cnsn1)C(=O)O
InChIInChI=1S/C6H8N2O2S/c1-4(6(9)10)2-5-3-7-11-8-5/h3-4H,2H2,1H3,(H,9,10)
InChIKeyXAXLDKVOSCIYTI-UHFFFAOYSA-N
XLogP0.80
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid (CID 130815207) is 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid is CC(Cc1cnsn1)C(=O)O.
What is the InChIKey of 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid?
The InChIKey is XAXLDKVOSCIYTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c1-4(6(9)10)2-5-3-7-11-8-5/h3-4H,2H2,1H3,(H,9,10).
What are the key properties of 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid?
2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid has a molecular weight of 172.21 g/mol, XLogP of 0.80, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(1,2,5-thiadiazol-3-yl)propanoic acid is sourced from PubChem (CID 130815207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).