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

C14H16F2N2OS — CID 75379783

IUPAC2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CSCc2ccc(F)c(F)c2)o1
InChIInChI=1S/C14H16F2N2OS/c1-14(2,3)13-18-17-12(19-13)8-20-7-9-4-5-10(15)11(16)6-9/h4-6H,7-8H2,1-3H3
InChIKeyJLHONBUGQHBSBE-UHFFFAOYSA-N
MW298.36 g/mol
LogP4.08
Rot. Bonds4

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

2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole (PubChem CID 75379783) has the molecular formula C14H16F2N2OS and a molecular weight of 298.36 g/mol. Its IUPAC name is 2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole
PubChem CID75379783
Molecular FormulaC14H16F2N2OS
Molecular Weight298.36 g/mol
Exact Mass298.10
IUPAC Name2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole
SMILESCC(C)(C)c1nnc(CSCc2ccc(F)c(F)c2)o1
InChIInChI=1S/C14H16F2N2OS/c1-14(2,3)13-18-17-12(19-13)8-20-7-9-4-5-10(15)11(16)6-9/h4-6H,7-8H2,1-3H3
InChIKeyJLHONBUGQHBSBE-UHFFFAOYSA-N
XLogP4.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.36
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole?
The IUPAC name of 2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole (CID 75379783) is 2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole.
What is the SMILES notation for 2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole?
The canonical SMILES for 2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole is CC(C)(C)c1nnc(CSCc2ccc(F)c(F)c2)o1.
What is the InChIKey of 2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole?
The InChIKey is JLHONBUGQHBSBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F2N2OS/c1-14(2,3)13-18-17-12(19-13)8-20-7-9-4-5-10(15)11(16)6-9/h4-6H,7-8H2,1-3H3.
What are the key properties of 2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole?
2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole has a molecular weight of 298.36 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-5-[(3,4-difluorophenyl)methylsulfanylmethyl]-1,3,4-oxadiazole is sourced from PubChem (CID 75379783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).