5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole

C14H18N2OS — CID 78846456

IUPAC5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(CSCc2ccccc2)n1
InChIInChI=1S/C14H18N2OS/c1-2-3-9-13-15-14(17-16-13)11-18-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyXOLVQWXKUQWHQF-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.85
Rot. Bonds7

About 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole

5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole (PubChem CID 78846456) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
PubChem CID78846456
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
SMILESCCCCc1noc(CSCc2ccccc2)n1
InChIInChI=1S/C14H18N2OS/c1-2-3-9-13-15-14(17-16-13)11-18-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3
InChIKeyXOLVQWXKUQWHQF-UHFFFAOYSA-N
XLogP3.85
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole?
The IUPAC name of 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole (CID 78846456) is 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole?
The canonical SMILES for 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole is CCCCc1noc(CSCc2ccccc2)n1.
What is the InChIKey of 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole?
The InChIKey is XOLVQWXKUQWHQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-2-3-9-13-15-14(17-16-13)11-18-10-12-7-5-4-6-8-12/h4-8H,2-3,9-11H2,1H3.
What are the key properties of 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole?
5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole has a molecular weight of 262.38 g/mol, XLogP of 3.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole is sourced from PubChem (CID 78846456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).