3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole

C8H13N3OS — CID 126853112

IUPAC3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
SMILESCc1noc(CN2CCSCC2)n1
InChIInChI=1S/C8H13N3OS/c1-7-9-8(12-10-7)6-11-2-4-13-5-3-11/h2-6H2,1H3
InChIKeyVKZCTILNIRDBIR-UHFFFAOYSA-N
MW199.28 g/mol
LogP0.93
Rot. Bonds2

About 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole

3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole (PubChem CID 126853112) has the molecular formula C8H13N3OS and a molecular weight of 199.28 g/mol. Its IUPAC name is 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
PubChem CID126853112
Molecular FormulaC8H13N3OS
Molecular Weight199.28 g/mol
Exact Mass199.08
IUPAC Name3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole
SMILESCc1noc(CN2CCSCC2)n1
InChIInChI=1S/C8H13N3OS/c1-7-9-8(12-10-7)6-11-2-4-13-5-3-11/h2-6H2,1H3
InChIKeyVKZCTILNIRDBIR-UHFFFAOYSA-N
XLogP0.93
TPSA42.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.28
LogP ≤ 50.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole (CID 126853112) is 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole is Cc1noc(CN2CCSCC2)n1.
What is the InChIKey of 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole?
The InChIKey is VKZCTILNIRDBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N3OS/c1-7-9-8(12-10-7)6-11-2-4-13-5-3-11/h2-6H2,1H3.
What are the key properties of 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole?
3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole has a molecular weight of 199.28 g/mol, XLogP of 0.93, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-(thiomorpholin-4-ylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 126853112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).