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

C15H20N2OS — CID 78846380

IUPAC3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CSCc2ccccc2C)n1
InChIInChI=1S/C15H20N2OS/c1-3-4-9-14-16-15(18-17-14)11-19-10-13-8-6-5-7-12(13)2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyXSURWMRQGAMADB-UHFFFAOYSA-N
MW276.40 g/mol
LogP4.15
Rot. Bonds7

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

3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 78846380) has the molecular formula C15H20N2OS and a molecular weight of 276.40 g/mol. Its IUPAC name is 3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
PubChem CID78846380
Molecular FormulaC15H20N2OS
Molecular Weight276.40 g/mol
Exact Mass276.13
IUPAC Name3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
SMILESCCCCc1noc(CSCc2ccccc2C)n1
InChIInChI=1S/C15H20N2OS/c1-3-4-9-14-16-15(18-17-14)11-19-10-13-8-6-5-7-12(13)2/h5-8H,3-4,9-11H2,1-2H3
InChIKeyXSURWMRQGAMADB-UHFFFAOYSA-N
XLogP4.15
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.40
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 78846456
3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78874035
2-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]aniline
CID 43249039
2-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]aniline
CID 107273781
N-[2-(3-butyl-1,2,4-oxadiazol-5-yl)ethyl]-2-methylaniline
CID 78953796
5-(1H-benzimidazol-2-ylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 30469751
3-methyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2-oxazole
CID 78820535
5-[(4-benzyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]-3-butyl-1,2,4-oxadiazole
CID 86919708
5-[3-[(2-methylphenyl)methylsulfanyl]propyl]-3-pyridin-4-yl-1,2,4-oxadiazole
CID 78851641
2-[[3-[(2-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]acetic acid
CID 104570809
(2R)-2-amino-3-[(3-butyl-1,2,4-oxadiazol-5-yl)methylsulfanyl]propanoic acid
CID 61142370
2-[[3-[(2-methylphenyl)methyl]-1,2,4-oxadiazol-5-yl]methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
CID 71860539

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole (CID 78846380) is 3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole is CCCCc1noc(CSCc2ccccc2C)n1.
What is the InChIKey of 3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is XSURWMRQGAMADB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2OS/c1-3-4-9-14-16-15(18-17-14)11-19-10-13-8-6-5-7-12(13)2/h5-8H,3-4,9-11H2,1-2H3.
What are the key properties of 3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole?
3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 276.40 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 78846380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).