1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one

C13H22N2O2S — CID 103024676

IUPAC1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C13H22N2O2S/c1-12(2,3)11-10(18-15-14-11)9(16)7-8-13(4,5)17-6/h7-8H2,1-6H3
InChIKeyOSBPRZWGCYOMSH-UHFFFAOYSA-N
MW270.40 g/mol
LogP3.22
Rot. Bonds5

About 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one

1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one (PubChem CID 103024676) has the molecular formula C13H22N2O2S and a molecular weight of 270.40 g/mol. Its IUPAC name is 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one.

Molecular Properties

Compound Name1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one
PubChem CID103024676
Molecular FormulaC13H22N2O2S
Molecular Weight270.40 g/mol
Exact Mass270.14
IUPAC Name1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one
SMILESCOC(C)(C)CCC(=O)c1snnc1C(C)(C)C
InChIInChI=1S/C13H22N2O2S/c1-12(2,3)11-10(18-15-14-11)9(16)7-8-13(4,5)17-6/h7-8H2,1-6H3
InChIKeyOSBPRZWGCYOMSH-UHFFFAOYSA-N
XLogP3.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 53.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one?
The IUPAC name of 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one (CID 103024676) is 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one.
What is the SMILES notation for 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one?
The canonical SMILES for 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one is COC(C)(C)CCC(=O)c1snnc1C(C)(C)C.
What is the InChIKey of 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one?
The InChIKey is OSBPRZWGCYOMSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O2S/c1-12(2,3)11-10(18-15-14-11)9(16)7-8-13(4,5)17-6/h7-8H2,1-6H3.
What are the key properties of 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one?
1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one has a molecular weight of 270.40 g/mol, XLogP of 3.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-tert-butylthiadiazol-5-yl)-4-methoxy-4-methylpentan-1-one is sourced from PubChem (CID 103024676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).