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

C18H18N2OS — CID 78874035

IUPAC3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccccc1CSCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C18H18N2OS/c1-14-7-5-6-10-16(14)12-22-13-18-19-17(20-21-18)11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3
InChIKeyKXTYUROIFHPULC-UHFFFAOYSA-N
MW310.42 g/mol
LogP4.40
Rot. Bonds6

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

3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 78874035) has the molecular formula C18H18N2OS and a molecular weight of 310.42 g/mol. Its IUPAC name is 3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
PubChem CID78874035
Molecular FormulaC18H18N2OS
Molecular Weight310.42 g/mol
Exact Mass310.11
IUPAC Name3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
SMILESCc1ccccc1CSCc1nc(Cc2ccccc2)no1
InChIInChI=1S/C18H18N2OS/c1-14-7-5-6-10-16(14)12-22-13-18-19-17(20-21-18)11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3
InChIKeyKXTYUROIFHPULC-UHFFFAOYSA-N
XLogP4.40
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78846380
5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 78846456
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390
2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 71860539
3-[(4-fluorophenyl)methyl]-5-[(3-methyl-1,2,4-oxadiazol-5-yl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 71926182
5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole
CID 78838232
2-[[3-[(4-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 113427915
1-[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 63349292
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
N-[(3-benzyl-1,2,4-oxadiazol-5-yl)methyl]-1-phenylmethanamine
CID 43663035
3-methyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78820535
methyl (2R)-2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]propanoate
CID 96563554

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole (CID 78874035) is 3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole is Cc1ccccc1CSCc1nc(Cc2ccccc2)no1.
What is the InChIKey of 3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is KXTYUROIFHPULC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2OS/c1-14-7-5-6-10-16(14)12-22-13-18-19-17(20-21-18)11-15-8-3-2-4-9-15/h2-10H,11-13H2,1H3.
What are the key properties of 3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole?
3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 310.42 g/mol, XLogP of 4.40, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78874035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).