3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole

C11H18N2OS — CID 90398009

IUPAC3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nc(C2(C)CCOCC2)ns1
InChIInChI=1S/C11H18N2OS/c1-8(2)9-12-10(13-15-9)11(3)4-6-14-7-5-11/h8H,4-7H2,1-3H3
InChIKeyWZCDXOXTKZWAEU-UHFFFAOYSA-N
MW226.34 g/mol
LogP2.73
Rot. Bonds2

About 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole

3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole (PubChem CID 90398009) has the molecular formula C11H18N2OS and a molecular weight of 226.34 g/mol. Its IUPAC name is 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole.

Molecular Properties

Compound Name3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole
PubChem CID90398009
Molecular FormulaC11H18N2OS
Molecular Weight226.34 g/mol
Exact Mass226.11
IUPAC Name3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole
SMILESCC(C)c1nc(C2(C)CCOCC2)ns1
InChIInChI=1S/C11H18N2OS/c1-8(2)9-12-10(13-15-9)11(3)4-6-14-7-5-11/h8H,4-7H2,1-3H3
InChIKeyWZCDXOXTKZWAEU-UHFFFAOYSA-N
XLogP2.73
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.34
LogP ≤ 52.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole?
The IUPAC name of 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole (CID 90398009) is 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole.
What is the SMILES notation for 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole?
The canonical SMILES for 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole is CC(C)c1nc(C2(C)CCOCC2)ns1.
What is the InChIKey of 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole?
The InChIKey is WZCDXOXTKZWAEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2OS/c1-8(2)9-12-10(13-15-9)11(3)4-6-14-7-5-11/h8H,4-7H2,1-3H3.
What are the key properties of 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole?
3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole has a molecular weight of 226.34 g/mol, XLogP of 2.73, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyloxan-4-yl)-5-propan-2-yl-1,2,4-thiadiazole is sourced from PubChem (CID 90398009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).