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

C7H10N2OS — CID 65273589

IUPAC1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one
SMILESCCC(=O)Cc1nc(C)ns1
InChIInChI=1S/C7H10N2OS/c1-3-6(10)4-7-8-5(2)9-11-7/h3-4H2,1-2H3
InChIKeyVCIYJRXRXYOKLH-UHFFFAOYSA-N
MW170.24 g/mol
LogP1.37
Rot. Bonds3

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

1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one (PubChem CID 65273589) has the molecular formula C7H10N2OS and a molecular weight of 170.24 g/mol. Its IUPAC name is 1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one
PubChem CID65273589
Molecular FormulaC7H10N2OS
Molecular Weight170.24 g/mol
Exact Mass170.05
IUPAC Name1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one
SMILESCCC(=O)Cc1nc(C)ns1
InChIInChI=1S/C7H10N2OS/c1-3-6(10)4-7-8-5(2)9-11-7/h3-4H2,1-2H3
InChIKeyVCIYJRXRXYOKLH-UHFFFAOYSA-N
XLogP1.37
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.24
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one?
The IUPAC name of 1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one (CID 65273589) is 1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one.
What is the SMILES notation for 1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one?
The canonical SMILES for 1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one is CCC(=O)Cc1nc(C)ns1.
What is the InChIKey of 1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one?
The InChIKey is VCIYJRXRXYOKLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2OS/c1-3-6(10)4-7-8-5(2)9-11-7/h3-4H2,1-2H3.
What are the key properties of 1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one?
1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one has a molecular weight of 170.24 g/mol, XLogP of 1.37, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-1,2,4-thiadiazol-5-yl)butan-2-one is sourced from PubChem (CID 65273589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).