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

C10H8BrFN2OS — CID 61035089

IUPAC2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCc2ccc(F)c(Br)c2)o1
InChIInChI=1S/C10H8BrFN2OS/c1-6-13-14-10(15-6)16-5-7-2-3-9(12)8(11)4-7/h2-4H,5H2,1H3
InChIKeyOEVRGXYXVLZGCG-UHFFFAOYSA-N
MW303.16 g/mol
LogP3.57
Rot. Bonds3

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

2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 61035089) has the molecular formula C10H8BrFN2OS and a molecular weight of 303.16 g/mol. Its IUPAC name is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
PubChem CID61035089
Molecular FormulaC10H8BrFN2OS
Molecular Weight303.16 g/mol
Exact Mass301.95
IUPAC Name2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1nnc(SCc2ccc(F)c(Br)c2)o1
InChIInChI=1S/C10H8BrFN2OS/c1-6-13-14-10(15-6)16-5-7-2-3-9(12)8(11)4-7/h2-4H,5H2,1H3
InChIKeyOEVRGXYXVLZGCG-UHFFFAOYSA-N
XLogP3.57
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.16
LogP ≤ 53.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-Fluoro-5-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
CID 55052917
[3-Fluoro-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
CID 62253847
[5-Fluoro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]phenyl]boronic acid
CID 62254033
2-(Benzylsulfanyl)-5-methyl-1,3,4-oxadiazole
CID 8708191
2-[(4-Fluorophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
CID 8708416
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

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole (CID 61035089) is 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole is Cc1nnc(SCc2ccc(F)c(Br)c2)o1.
What is the InChIKey of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is OEVRGXYXVLZGCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrFN2OS/c1-6-13-14-10(15-6)16-5-7-2-3-9(12)8(11)4-7/h2-4H,5H2,1H3.
What are the key properties of 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole?
2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 303.16 g/mol, XLogP of 3.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-fluorophenyl)methylsulfanyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 61035089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).