3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine

C11H21N3OS — CID 66230933

IUPAC3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1nc(C(C)(C)C)no1
InChIInChI=1S/C11H21N3OS/c1-8(5-6-12)16-7-9-13-10(14-15-9)11(2,3)4/h8H,5-7,12H2,1-4H3
InChIKeyILGIYWVMCBLSRU-UHFFFAOYSA-N
MW243.38 g/mol
LogP2.34
Rot. Bonds5

About 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine

3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine (PubChem CID 66230933) has the molecular formula C11H21N3OS and a molecular weight of 243.38 g/mol. Its IUPAC name is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine.

Molecular Properties

Compound Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
PubChem CID66230933
Molecular FormulaC11H21N3OS
Molecular Weight243.38 g/mol
Exact Mass243.14
IUPAC Name3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine
SMILESCC(CCN)SCc1nc(C(C)(C)C)no1
InChIInChI=1S/C11H21N3OS/c1-8(5-6-12)16-7-9-13-10(14-15-9)11(2,3)4/h8H,5-7,12H2,1-4H3
InChIKeyILGIYWVMCBLSRU-UHFFFAOYSA-N
XLogP2.34
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine?
The IUPAC name of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine (CID 66230933) is 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine.
What is the SMILES notation for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine?
The canonical SMILES for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine is CC(CCN)SCc1nc(C(C)(C)C)no1.
What is the InChIKey of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine?
The InChIKey is ILGIYWVMCBLSRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3OS/c1-8(5-6-12)16-7-9-13-10(14-15-9)11(2,3)4/h8H,5-7,12H2,1-4H3.
What are the key properties of 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine?
3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine has a molecular weight of 243.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-tert-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-1-amine is sourced from PubChem (CID 66230933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).