4-(1,2,4-thiadiazol-5-yl)butanoic acid

C6H8N2O2S — CID 82411888

IUPAC4-(1,2,4-thiadiazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ncns1
InChIInChI=1S/C6H8N2O2S/c9-6(10)3-1-2-5-7-4-8-11-5/h4H,1-3H2,(H,9,10)
InChIKeyJFWGKEGBQWQTGK-UHFFFAOYSA-N
MW172.21 g/mol
LogP0.95
Rot. Bonds4

About 4-(1,2,4-thiadiazol-5-yl)butanoic acid

4-(1,2,4-thiadiazol-5-yl)butanoic acid (PubChem CID 82411888) has the molecular formula C6H8N2O2S and a molecular weight of 172.21 g/mol. Its IUPAC name is 4-(1,2,4-thiadiazol-5-yl)butanoic acid.

Molecular Properties

Compound Name4-(1,2,4-thiadiazol-5-yl)butanoic acid
PubChem CID82411888
Molecular FormulaC6H8N2O2S
Molecular Weight172.21 g/mol
Exact Mass172.03
IUPAC Name4-(1,2,4-thiadiazol-5-yl)butanoic acid
SMILESO=C(O)CCCc1ncns1
InChIInChI=1S/C6H8N2O2S/c9-6(10)3-1-2-5-7-4-8-11-5/h4H,1-3H2,(H,9,10)
InChIKeyJFWGKEGBQWQTGK-UHFFFAOYSA-N
XLogP0.95
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500172.21
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(1,2,4-thiadiazol-5-yl)butanoic acid?
The IUPAC name of 4-(1,2,4-thiadiazol-5-yl)butanoic acid (CID 82411888) is 4-(1,2,4-thiadiazol-5-yl)butanoic acid.
What is the SMILES notation for 4-(1,2,4-thiadiazol-5-yl)butanoic acid?
The canonical SMILES for 4-(1,2,4-thiadiazol-5-yl)butanoic acid is O=C(O)CCCc1ncns1.
What is the InChIKey of 4-(1,2,4-thiadiazol-5-yl)butanoic acid?
The InChIKey is JFWGKEGBQWQTGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2O2S/c9-6(10)3-1-2-5-7-4-8-11-5/h4H,1-3H2,(H,9,10).
What are the key properties of 4-(1,2,4-thiadiazol-5-yl)butanoic acid?
4-(1,2,4-thiadiazol-5-yl)butanoic acid has a molecular weight of 172.21 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2,4-thiadiazol-5-yl)butanoic acid is sourced from PubChem (CID 82411888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).