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

C9H14N2OS — CID 65280720

IUPAC3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one
SMILESCC(=O)C(C)c1nc(C(C)C)ns1
InChIInChI=1S/C9H14N2OS/c1-5(2)8-10-9(13-11-8)6(3)7(4)12/h5-6H,1-4H3
InChIKeyKLUALOUXFCTOTE-UHFFFAOYSA-N
MW198.29 g/mol
LogP2.35
Rot. Bonds3

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

3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one (PubChem CID 65280720) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one.

Molecular Properties

Compound Name3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one
PubChem CID65280720
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one
SMILESCC(=O)C(C)c1nc(C(C)C)ns1
InChIInChI=1S/C9H14N2OS/c1-5(2)8-10-9(13-11-8)6(3)7(4)12/h5-6H,1-4H3
InChIKeyKLUALOUXFCTOTE-UHFFFAOYSA-N
XLogP2.35
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 52.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one?
The IUPAC name of 3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one (CID 65280720) is 3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one.
What is the SMILES notation for 3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one?
The canonical SMILES for 3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one is CC(=O)C(C)c1nc(C(C)C)ns1.
What is the InChIKey of 3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one?
The InChIKey is KLUALOUXFCTOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-5(2)8-10-9(13-11-8)6(3)7(4)12/h5-6H,1-4H3.
What are the key properties of 3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one?
3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one has a molecular weight of 198.29 g/mol, XLogP of 2.35, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-propan-2-yl-1,2,4-thiadiazol-5-yl)butan-2-one is sourced from PubChem (CID 65280720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).