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

C9H14N2OS — CID 90400228

IUPAC5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole
SMILESCc1nc(C2(C)CCOCC2)ns1
InChIInChI=1S/C9H14N2OS/c1-7-10-8(11-13-7)9(2)3-5-12-6-4-9/h3-6H2,1-2H3
InChIKeyLPNULHMNWLRVKD-UHFFFAOYSA-N
MW198.29 g/mol
LogP1.91
Rot. Bonds1

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

5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole (PubChem CID 90400228) has the molecular formula C9H14N2OS and a molecular weight of 198.29 g/mol. Its IUPAC name is 5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole.

Molecular Properties

Compound Name5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole
PubChem CID90400228
Molecular FormulaC9H14N2OS
Molecular Weight198.29 g/mol
Exact Mass198.08
IUPAC Name5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole
SMILESCc1nc(C2(C)CCOCC2)ns1
InChIInChI=1S/C9H14N2OS/c1-7-10-8(11-13-7)9(2)3-5-12-6-4-9/h3-6H2,1-2H3
InChIKeyLPNULHMNWLRVKD-UHFFFAOYSA-N
XLogP1.91
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole?
The IUPAC name of 5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole (CID 90400228) is 5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole.
What is the SMILES notation for 5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole?
The canonical SMILES for 5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole is Cc1nc(C2(C)CCOCC2)ns1.
What is the InChIKey of 5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole?
The InChIKey is LPNULHMNWLRVKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2OS/c1-7-10-8(11-13-7)9(2)3-5-12-6-4-9/h3-6H2,1-2H3.
What are the key properties of 5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole?
5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole has a molecular weight of 198.29 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-3-(4-methyloxan-4-yl)-1,2,4-thiadiazole is sourced from PubChem (CID 90400228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).