3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole

C11H19N3OS — CID 65137538

IUPAC3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESCCC(C)SCc1noc(C2CCNC2)n1
InChIInChI=1S/C11H19N3OS/c1-3-8(2)16-7-10-13-11(15-14-10)9-4-5-12-6-9/h8-9,12H,3-7H2,1-2H3
InChIKeyCZLPCHKWUBQXGX-UHFFFAOYSA-N
MW241.36 g/mol
LogP2.18
Rot. Bonds5

About 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole

3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole (PubChem CID 65137538) has the molecular formula C11H19N3OS and a molecular weight of 241.36 g/mol. Its IUPAC name is 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
PubChem CID65137538
Molecular FormulaC11H19N3OS
Molecular Weight241.36 g/mol
Exact Mass241.12
IUPAC Name3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole
SMILESCCC(C)SCc1noc(C2CCNC2)n1
InChIInChI=1S/C11H19N3OS/c1-3-8(2)16-7-10-13-11(15-14-10)9-4-5-12-6-9/h8-9,12H,3-7H2,1-2H3
InChIKeyCZLPCHKWUBQXGX-UHFFFAOYSA-N
XLogP2.18
TPSA50.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The IUPAC name of 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole (CID 65137538) is 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole.
What is the SMILES notation for 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The canonical SMILES for 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole is CCC(C)SCc1noc(C2CCNC2)n1.
What is the InChIKey of 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
The InChIKey is CZLPCHKWUBQXGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19N3OS/c1-3-8(2)16-7-10-13-11(15-14-10)9-4-5-12-6-9/h8-9,12H,3-7H2,1-2H3.
What are the key properties of 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole?
3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole has a molecular weight of 241.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(butan-2-ylsulfanylmethyl)-5-pyrrolidin-3-yl-1,2,4-oxadiazole is sourced from PubChem (CID 65137538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).