4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one

C11H16N2OS — CID 105129921

IUPAC4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1snnc1C(C)C
InChIInChI=1S/C11H16N2OS/c1-7(2)5-6-9(14)11-10(8(3)4)12-13-15-11/h8H,1,5-6H2,2-4H3
InChIKeyJAEYXTSYYCUXNR-UHFFFAOYSA-N
MW224.33 g/mol
LogP3.20
Rot. Bonds5

About 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one

4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one (PubChem CID 105129921) has the molecular formula C11H16N2OS and a molecular weight of 224.33 g/mol. Its IUPAC name is 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one.

Molecular Properties

Compound Name4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one
PubChem CID105129921
Molecular FormulaC11H16N2OS
Molecular Weight224.33 g/mol
Exact Mass224.10
IUPAC Name4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one
SMILESC=C(C)CCC(=O)c1snnc1C(C)C
InChIInChI=1S/C11H16N2OS/c1-7(2)5-6-9(14)11-10(8(3)4)12-13-15-11/h8H,1,5-6H2,2-4H3
InChIKeyJAEYXTSYYCUXNR-UHFFFAOYSA-N
XLogP3.20
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.33
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one?
The IUPAC name of 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one (CID 105129921) is 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one.
What is the SMILES notation for 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one?
The canonical SMILES for 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one is C=C(C)CCC(=O)c1snnc1C(C)C.
What is the InChIKey of 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one?
The InChIKey is JAEYXTSYYCUXNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2OS/c1-7(2)5-6-9(14)11-10(8(3)4)12-13-15-11/h8H,1,5-6H2,2-4H3.
What are the key properties of 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one?
4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one has a molecular weight of 224.33 g/mol, XLogP of 3.20, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(4-propan-2-ylthiadiazol-5-yl)pent-4-en-1-one is sourced from PubChem (CID 105129921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).