2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole

C9H16N2O2S — CID 84587338

IUPAC2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
SMILESCOCCC(C)SCc1nnc(C)o1
InChIInChI=1S/C9H16N2O2S/c1-7(4-5-12-3)14-6-9-11-10-8(2)13-9/h7H,4-6H2,1-3H3
InChIKeyBLXMTJGTKMLXRM-UHFFFAOYSA-N
MW216.31 g/mol
LogP2.04
Rot. Bonds6

About 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole

2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole (PubChem CID 84587338) has the molecular formula C9H16N2O2S and a molecular weight of 216.31 g/mol. Its IUPAC name is 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
PubChem CID84587338
Molecular FormulaC9H16N2O2S
Molecular Weight216.31 g/mol
Exact Mass216.09
IUPAC Name2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole
SMILESCOCCC(C)SCc1nnc(C)o1
InChIInChI=1S/C9H16N2O2S/c1-7(4-5-12-3)14-6-9-11-10-8(2)13-9/h7H,4-6H2,1-3H3
InChIKeyBLXMTJGTKMLXRM-UHFFFAOYSA-N
XLogP2.04
TPSA48.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.31
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole (CID 84587338) is 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole is COCCC(C)SCc1nnc(C)o1.
What is the InChIKey of 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole?
The InChIKey is BLXMTJGTKMLXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2S/c1-7(4-5-12-3)14-6-9-11-10-8(2)13-9/h7H,4-6H2,1-3H3.
What are the key properties of 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole?
2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole has a molecular weight of 216.31 g/mol, XLogP of 2.04, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methoxybutan-2-ylsulfanylmethyl)-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 84587338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).