1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one

C11H14N2OS — CID 105127516

IUPAC1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1snnc1CCC
InChIInChI=1S/C11H14N2OS/c1-3-5-6-8-10(14)11-9(7-4-2)12-13-15-11/h1H,4-8H2,2H3
InChIKeyOJIBIIMPKYGHSC-UHFFFAOYSA-N
MW222.31 g/mol
LogP2.48
Rot. Bonds6

About 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one

1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one (PubChem CID 105127516) has the molecular formula C11H14N2OS and a molecular weight of 222.31 g/mol. Its IUPAC name is 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one.

Molecular Properties

Compound Name1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one
PubChem CID105127516
Molecular FormulaC11H14N2OS
Molecular Weight222.31 g/mol
Exact Mass222.08
IUPAC Name1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one
SMILESC#CCCCC(=O)c1snnc1CCC
InChIInChI=1S/C11H14N2OS/c1-3-5-6-8-10(14)11-9(7-4-2)12-13-15-11/h1H,4-8H2,2H3
InChIKeyOJIBIIMPKYGHSC-UHFFFAOYSA-N
XLogP2.48
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.31
LogP ≤ 52.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one?
The IUPAC name of 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one (CID 105127516) is 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one.
What is the SMILES notation for 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one?
The canonical SMILES for 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one is C#CCCCC(=O)c1snnc1CCC.
What is the InChIKey of 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one?
The InChIKey is OJIBIIMPKYGHSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2OS/c1-3-5-6-8-10(14)11-9(7-4-2)12-13-15-11/h1H,4-8H2,2H3.
What are the key properties of 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one?
1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one has a molecular weight of 222.31 g/mol, XLogP of 2.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylthiadiazol-5-yl)hex-5-yn-1-one is sourced from PubChem (CID 105127516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).