5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole

C11H12N2OS — CID 56648390

IUPAC5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(Cc2ccccc2)n1
InChIInChI=1S/C11H12N2OS/c1-15-8-10-12-11(14-13-10)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyAMIRKWVFWNFDHQ-UHFFFAOYSA-N
MW220.30 g/mol
LogP2.52
Rot. Bonds4

About 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole

5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 56648390) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID56648390
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1noc(Cc2ccccc2)n1
InChIInChI=1S/C11H12N2OS/c1-15-8-10-12-11(14-13-10)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3
InChIKeyAMIRKWVFWNFDHQ-UHFFFAOYSA-N
XLogP2.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(5-benzyl-1,2,4-oxadiazol-3-yl)propan-2-ol
CID 115078804
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78874035
3-[2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethyl]aniline
CID 115340260
N-ethyl-2-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanamine
CID 63352343
3-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 65345616
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-phenylmethanamine
CID 43663035
3-(methylsulfanylmethyl)-5-[(2-methyl-1,3-thiazol-4-yl)methyl]-1,2,4-oxadiazole
CID 72846179
3-(3-benzyl-1,2,4-oxadiazol-5-yl)-N-methylpropan-1-amine
CID 43152030
4-benzyl-1-[[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pyrrolidin-2-one
CID 72930046
3-benzyl-5-(3-chloropropyl)-1,2,4-oxadiazole
CID 43513464
5-benzyl-3-phenyl-1,2,4-oxadiazole
CID 752274

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole (CID 56648390) is 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is CSCc1noc(Cc2ccccc2)n1.
What is the InChIKey of 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is AMIRKWVFWNFDHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-15-8-10-12-11(14-13-10)7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3.
What are the key properties of 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole?
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 220.30 g/mol, XLogP of 2.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 56648390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).