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

C16H14N2OS — CID 856217

IUPAC2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3ccccc3)o2)c1
InChIInChI=1S/C16H14N2OS/c1-12-6-5-9-14(10-12)15-17-18-16(19-15)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyWOBDITFXXDFSMS-UHFFFAOYSA-N
MW282.37 g/mol
LogP4.34
Rot. Bonds4

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

2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole (PubChem CID 856217) has the molecular formula C16H14N2OS and a molecular weight of 282.37 g/mol. Its IUPAC name is 2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole
PubChem CID856217
Molecular FormulaC16H14N2OS
Molecular Weight282.37 g/mol
Exact Mass282.08
IUPAC Name2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole
SMILESCc1cccc(-c2nnc(SCc3ccccc3)o2)c1
InChIInChI=1S/C16H14N2OS/c1-12-6-5-9-14(10-12)15-17-18-16(19-15)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3
InChIKeyWOBDITFXXDFSMS-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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Related Compounds

1,3,4-Oxadiazole, 2-5-diphenyl-
CID 12888
2-(4-Methylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 259997
2-[(5-Phenyl-1,3,4-oxadiazol-2-yl)sulfanyl]acetic acid
CID 351190
2,5-Bis(4-methylphenyl)-1,3,4-oxadiazole
CID 17227
2-Biphenyl-4-yl-5-phenyl-1,3,4-oxadiazole
CID 70065
4-[(5-Naphthalen-1-yl-1,3,4-oxadiazol-2-yl)sulfanyl]but-2-ynyl benzoate
CID 1998811
2-Benzyl-5-phenyl-1,3,4-oxadiazole
CID 800230
Mls002694980
CID 259799
2-(3-Methylphenyl)-5-phenyl-1,3,4-oxadiazole
CID 259998
2-{[2-(1,3-Dioxan-2-yl)ethyl]sulfanyl}-5-phenyl-1,3,4-oxadiazole
CID 697197
2-Phenyl-5-(phenylthio)-1,3,4-oxadiazole
CID 15323569
Methyl phenyl-1,3,4-oxadiazole
CID 138101

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole (CID 856217) is 2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole is Cc1cccc(-c2nnc(SCc3ccccc3)o2)c1.
What is the InChIKey of 2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole?
The InChIKey is WOBDITFXXDFSMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2OS/c1-12-6-5-9-14(10-12)15-17-18-16(19-15)20-11-13-7-3-2-4-8-13/h2-10H,11H2,1H3.
What are the key properties of 2-benzylsulfanyl-5-(3-methylphenyl)-1,3,4-oxadiazole?
2-benzylsulfanyl-5-(3-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-(3-methylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 856217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).