2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole

C13H16N2OS — CID 2188596

IUPAC2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCCCCSc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C13H16N2OS/c1-3-4-9-17-13-15-14-12(16-13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyJPAWHIGGTVOTJC-UHFFFAOYSA-N
MW248.35 g/mol
LogP3.94
Rot. Bonds5

About 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole

2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole (PubChem CID 2188596) has the molecular formula C13H16N2OS and a molecular weight of 248.35 g/mol. Its IUPAC name is 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
PubChem CID2188596
Molecular FormulaC13H16N2OS
Molecular Weight248.35 g/mol
Exact Mass248.10
IUPAC Name2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole
SMILESCCCCSc1nnc(-c2ccc(C)cc2)o1
InChIInChI=1S/C13H16N2OS/c1-3-4-9-17-13-15-14-12(16-13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3
InChIKeyJPAWHIGGTVOTJC-UHFFFAOYSA-N
XLogP3.94
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.35
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole (CID 2188596) is 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole is CCCCSc1nnc(-c2ccc(C)cc2)o1.
What is the InChIKey of 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is JPAWHIGGTVOTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2OS/c1-3-4-9-17-13-15-14-12(16-13)11-7-5-10(2)6-8-11/h5-8H,3-4,9H2,1-2H3.
What are the key properties of 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole?
2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 248.35 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-5-(4-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 2188596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).