2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole

C11H10BrFN2OS2 — CID 47132208

IUPAC2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(SCc2ccc(Br)cc2F)o1
InChIInChI=1S/C11H10BrFN2OS2/c1-17-6-10-14-15-11(16-10)18-5-7-2-3-8(12)4-9(7)13/h2-4H,5-6H2,1H3
InChIKeyLYWUIUWQOMHFGO-UHFFFAOYSA-N
MW349.25 g/mol
LogP4.13
Rot. Bonds5

About 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole

2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (PubChem CID 47132208) has the molecular formula C11H10BrFN2OS2 and a molecular weight of 349.25 g/mol. Its IUPAC name is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
PubChem CID47132208
Molecular FormulaC11H10BrFN2OS2
Molecular Weight349.25 g/mol
Exact Mass347.94
IUPAC Name2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole
SMILESCSCc1nnc(SCc2ccc(Br)cc2F)o1
InChIInChI=1S/C11H10BrFN2OS2/c1-17-6-10-14-15-11(16-10)18-5-7-2-3-8(12)4-9(7)13/h2-4H,5-6H2,1H3
InChIKeyLYWUIUWQOMHFGO-UHFFFAOYSA-N
XLogP4.13
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.25
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-((2-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234038
2-((4-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 21234042
2-((3-Fluorobenzyl)thio)-5-methyl-1,3,4-oxadiazole
CID 52142401
2-[(4-Bromophenyl)methylsulfanyl]-5-(trifluoromethyl)-1,3,4-oxadiazole
CID 21215135
2-(Benzylsulfanyl)-5-methyl-1,3,4-oxadiazole
CID 8708191
2-Ethyl-5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 21215163
2-[(4-Fluorophenyl)methylsulfanyl]-5-propan-2-yl-1,3,4-oxadiazole
CID 28564125
[5-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methanamine
CID 43841927
1-[5-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 43841928
2-[5-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]ethanamine
CID 43841930
3-[5-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]propan-1-amine
CID 43841931
2-[[5-[(4-Bromo-2-fluorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 45718282

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The IUPAC name of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole (CID 47132208) is 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is CSCc1nnc(SCc2ccc(Br)cc2F)o1.
What is the InChIKey of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
The InChIKey is LYWUIUWQOMHFGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10BrFN2OS2/c1-17-6-10-14-15-11(16-10)18-5-7-2-3-8(12)4-9(7)13/h2-4H,5-6H2,1H3.
What are the key properties of 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole?
2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole has a molecular weight of 349.25 g/mol, XLogP of 4.13, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-2-fluorophenyl)methylsulfanyl]-5-(methylsulfanylmethyl)-1,3,4-oxadiazole is sourced from PubChem (CID 47132208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).