3-(1,2,4-thiadiazol-5-yl)butan-2-one

C6H8N2OS — CID 65280719

IUPAC3-(1,2,4-thiadiazol-5-yl)butan-2-one
SMILESCC(=O)C(C)c1ncns1
InChIInChI=1S/C6H8N2OS/c1-4(5(2)9)6-7-3-8-10-6/h3-4H,1-2H3
InChIKeyCMPDYKYKQSUEEH-UHFFFAOYSA-N
MW156.21 g/mol
LogP1.23
Rot. Bonds2

About 3-(1,2,4-thiadiazol-5-yl)butan-2-one

3-(1,2,4-thiadiazol-5-yl)butan-2-one (PubChem CID 65280719) has the molecular formula C6H8N2OS and a molecular weight of 156.21 g/mol. Its IUPAC name is 3-(1,2,4-thiadiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-(1,2,4-thiadiazol-5-yl)butan-2-one
PubChem CID65280719
Molecular FormulaC6H8N2OS
Molecular Weight156.21 g/mol
Exact Mass156.04
IUPAC Name3-(1,2,4-thiadiazol-5-yl)butan-2-one
SMILESCC(=O)C(C)c1ncns1
InChIInChI=1S/C6H8N2OS/c1-4(5(2)9)6-7-3-8-10-6/h3-4H,1-2H3
InChIKeyCMPDYKYKQSUEEH-UHFFFAOYSA-N
XLogP1.23
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500156.21
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(1,2,4-thiadiazol-5-yl)butan-2-one?
The IUPAC name of 3-(1,2,4-thiadiazol-5-yl)butan-2-one (CID 65280719) is 3-(1,2,4-thiadiazol-5-yl)butan-2-one.
What is the SMILES notation for 3-(1,2,4-thiadiazol-5-yl)butan-2-one?
The canonical SMILES for 3-(1,2,4-thiadiazol-5-yl)butan-2-one is CC(=O)C(C)c1ncns1.
What is the InChIKey of 3-(1,2,4-thiadiazol-5-yl)butan-2-one?
The InChIKey is CMPDYKYKQSUEEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H8N2OS/c1-4(5(2)9)6-7-3-8-10-6/h3-4H,1-2H3.
What are the key properties of 3-(1,2,4-thiadiazol-5-yl)butan-2-one?
3-(1,2,4-thiadiazol-5-yl)butan-2-one has a molecular weight of 156.21 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,2,4-thiadiazol-5-yl)butan-2-one is sourced from PubChem (CID 65280719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).