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

C9H17N3OS — CID 66233462

IUPAC4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine
SMILESCCc1noc(CSCCC(C)N)n1
InChIInChI=1S/C9H17N3OS/c1-3-8-11-9(13-12-8)6-14-5-4-7(2)10/h7H,3-6,10H2,1-2H3
InChIKeyNJTOUNJADJPBTE-UHFFFAOYSA-N
MW215.32 g/mol
LogP1.60
Rot. Bonds6

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

4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine (PubChem CID 66233462) has the molecular formula C9H17N3OS and a molecular weight of 215.32 g/mol. Its IUPAC name is 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine.

Molecular Properties

Compound Name4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine
PubChem CID66233462
Molecular FormulaC9H17N3OS
Molecular Weight215.32 g/mol
Exact Mass215.11
IUPAC Name4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine
SMILESCCc1noc(CSCCC(C)N)n1
InChIInChI=1S/C9H17N3OS/c1-3-8-11-9(13-12-8)6-14-5-4-7(2)10/h7H,3-6,10H2,1-2H3
InChIKeyNJTOUNJADJPBTE-UHFFFAOYSA-N
XLogP1.60
TPSA64.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.32
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine?
The IUPAC name of 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine (CID 66233462) is 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine.
What is the SMILES notation for 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine?
The canonical SMILES for 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine is CCc1noc(CSCCC(C)N)n1.
What is the InChIKey of 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine?
The InChIKey is NJTOUNJADJPBTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17N3OS/c1-3-8-11-9(13-12-8)6-14-5-4-7(2)10/h7H,3-6,10H2,1-2H3.
What are the key properties of 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine?
4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine has a molecular weight of 215.32 g/mol, XLogP of 1.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-ethyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]butan-2-amine is sourced from PubChem (CID 66233462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).