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

C8H12N2OS — CID 65280657

IUPAC4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one
SMILESCC(=O)C(c1ncns1)C(C)C
InChIInChI=1S/C8H12N2OS/c1-5(2)7(6(3)11)8-9-4-10-12-8/h4-5,7H,1-3H3
InChIKeyLCLZCOUOBWDQOC-UHFFFAOYSA-N
MW184.26 g/mol
LogP1.87
Rot. Bonds3

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

4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one (PubChem CID 65280657) has the molecular formula C8H12N2OS and a molecular weight of 184.26 g/mol. Its IUPAC name is 4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one.

Molecular Properties

Compound Name4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one
PubChem CID65280657
Molecular FormulaC8H12N2OS
Molecular Weight184.26 g/mol
Exact Mass184.07
IUPAC Name4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one
SMILESCC(=O)C(c1ncns1)C(C)C
InChIInChI=1S/C8H12N2OS/c1-5(2)7(6(3)11)8-9-4-10-12-8/h4-5,7H,1-3H3
InChIKeyLCLZCOUOBWDQOC-UHFFFAOYSA-N
XLogP1.87
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one?
The IUPAC name of 4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one (CID 65280657) is 4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one.
What is the SMILES notation for 4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one?
The canonical SMILES for 4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one is CC(=O)C(c1ncns1)C(C)C.
What is the InChIKey of 4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one?
The InChIKey is LCLZCOUOBWDQOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2OS/c1-5(2)7(6(3)11)8-9-4-10-12-8/h4-5,7H,1-3H3.
What are the key properties of 4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one?
4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one has a molecular weight of 184.26 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-(1,2,4-thiadiazol-5-yl)pentan-2-one is sourced from PubChem (CID 65280657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).