3-ethyl-1-(thiadiazol-4-yl)heptan-1-one

C11H18N2OS — CID 105082085

IUPAC3-ethyl-1-(thiadiazol-4-yl)heptan-1-one
SMILESCCCCC(CC)CC(=O)c1csnn1
InChIInChI=1S/C11H18N2OS/c1-3-5-6-9(4-2)7-11(14)10-8-15-13-12-10/h8-9H,3-7H2,1-2H3
InChIKeyJQMXINCHKVEALX-UHFFFAOYSA-N
MW226.34 g/mol
LogP3.33
Rot. Bonds7

About 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one

3-ethyl-1-(thiadiazol-4-yl)heptan-1-one (PubChem CID 105082085) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one.

Molecular Properties

Compound Name3-ethyl-1-(thiadiazol-4-yl)heptan-1-one
PubChem CID105082085
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-ethyl-1-(thiadiazol-4-yl)heptan-1-one
SMILESCCCCC(CC)CC(=O)c1csnn1
InChIInChI=1S/C11H18N2OS/c1-3-5-6-9(4-2)7-11(14)10-8-15-13-12-10/h8-9H,3-7H2,1-2H3
InChIKeyJQMXINCHKVEALX-UHFFFAOYSA-N
XLogP3.33
TPSA42.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one?
The IUPAC name of 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one (CID 105082085) is 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one.
What is the SMILES notation for 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one?
The canonical SMILES for 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one is CCCCC(CC)CC(=O)c1csnn1.
What is the InChIKey of 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one?
The InChIKey is JQMXINCHKVEALX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-3-5-6-9(4-2)7-11(14)10-8-15-13-12-10/h8-9H,3-7H2,1-2H3.
What are the key properties of 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one?
3-ethyl-1-(thiadiazol-4-yl)heptan-1-one has a molecular weight of 226.34 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(thiadiazol-4-yl)heptan-1-one is sourced from PubChem (CID 105082085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).