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

C16H14N2OS — CID 889945

IUPAC2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C16H14N2OS/c1-12-7-5-6-10-14(12)15-17-18-16(19-15)20-11-13-8-3-2-4-9-13/h2-10H,11H2,1H3
InChIKeyXBOLFQWQTSGIFA-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.34
Rot. Bonds4

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

2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole (PubChem CID 889945) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
PubChem CID889945
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole
SMILESCc1ccccc1-c1nnc(SCc2ccccc2)o1
InChIInChI=1S/C16H14N2OS/c1-12-7-5-6-10-14(12)15-17-18-16(19-15)20-11-13-8-3-2-4-9-13/h2-10H,11H2,1H3
InChIKeyXBOLFQWQTSGIFA-UHFFFAOYSA-N
XLogP4.34
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 54.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole (CID 889945) is 2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole is Cc1ccccc1-c1nnc(SCc2ccccc2)o1.
What is the InChIKey of 2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is XBOLFQWQTSGIFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-12-7-5-6-10-14(12)15-17-18-16(19-15)20-11-13-8-3-2-4-9-13/h2-10H,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole has a molecular weight of 282.37 g/mol, XLogP of 4.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-5-(2-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 889945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).