5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole

C14H18N2OS — CID 78838232

IUPAC5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CSCc2ccccc2)n1
InChIInChI=1S/C14H18N2OS/c1-11(2)8-13-15-14(17-16-13)10-18-9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyZBPLLCNVXXCEJA-UHFFFAOYSA-N
MW262.38 g/mol
LogP3.70
Rot. Bonds6

About 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole

5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole (PubChem CID 78838232) has the molecular formula C14H18N2OS and a molecular weight of 262.38 g/mol. Its IUPAC name is 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole
PubChem CID78838232
Molecular FormulaC14H18N2OS
Molecular Weight262.38 g/mol
Exact Mass262.11
IUPAC Name5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole
SMILESCC(C)Cc1noc(CSCc2ccccc2)n1
InChIInChI=1S/C14H18N2OS/c1-11(2)8-13-15-14(17-16-13)10-18-9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3
InChIKeyZBPLLCNVXXCEJA-UHFFFAOYSA-N
XLogP3.70
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(benzylsulfanylmethyl)-3-butyl-1,2,4-oxadiazole
CID 78846456
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]benzoic acid
CID 16781340
3-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]propane-1,2-diol
CID 79682009
3-benzyl-5-[(2-methylphenyl)methylsulfanylmethyl]-1,2,4-oxadiazole
CID 78874035
1-(5-benzyl-1,2,4-oxadiazol-3-yl)propan-2-ol
CID 115078804
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 80740542
1-(5-benzyl-1,2,4-oxadiazol-3-yl)-N-methylpropan-2-amine;hydrochloride
CID 120866958
2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]pyrimidine-4,6-diamine
CID 39047747
[2-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenyl]methanamine
CID 81318498
3-methyl-4-[[3-(2-methylpropyl)-1,2,4-oxadiazol-5-yl]methylsulfanyl]aniline
CID 43302944
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 65137037
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390

Frequently Asked Questions

What is the IUPAC name of 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole (CID 78838232) is 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole is CC(C)Cc1noc(CSCc2ccccc2)n1.
What is the InChIKey of 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole?
The InChIKey is ZBPLLCNVXXCEJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2OS/c1-11(2)8-13-15-14(17-16-13)10-18-9-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3.
What are the key properties of 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole?
5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole has a molecular weight of 262.38 g/mol, XLogP of 3.70, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(benzylsulfanylmethyl)-3-(2-methylpropyl)-1,2,4-oxadiazole is sourced from PubChem (CID 78838232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).