2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole

C12H8BrF3N2OS — CID 23035412

IUPAC2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
SMILESFC(F)=C(F)CCSc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H8BrF3N2OS/c13-8-3-1-7(2-4-8)11-17-18-12(19-11)20-6-5-9(14)10(15)16/h1-4H,5-6H2
InChIKeyDWSCEKFODWPGGM-UHFFFAOYSA-N
MW365.17 g/mol
LogP5.06
Rot. Bonds5

About 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole

2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole (PubChem CID 23035412) has the molecular formula C12H8BrF3N2OS and a molecular weight of 365.17 g/mol. Its IUPAC name is 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
PubChem CID23035412
Molecular FormulaC12H8BrF3N2OS
Molecular Weight365.17 g/mol
Exact Mass363.95
IUPAC Name2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
SMILESFC(F)=C(F)CCSc1nnc(-c2ccc(Br)cc2)o1
InChIInChI=1S/C12H8BrF3N2OS/c13-8-3-1-7(2-4-8)11-17-18-12(19-11)20-6-5-9(14)10(15)16/h1-4H,5-6H2
InChIKeyDWSCEKFODWPGGM-UHFFFAOYSA-N
XLogP5.06
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.17
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-pyridin-4-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 1487991
2-phenyl-5-[5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazol-2-yl]-1,3,4-oxadiazole
CID 19811954
2-[(4-bromophenyl)methylsulfanyl]-5-(4-methylphenyl)-1,3,4-oxadiazole
CID 1309344
2-(4-bromophenyl)-5-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-oxadiazole
CID 24521262
N-(benzylcarbamoyl)-3-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanamide
CID 24593146
2-[(4-bromophenyl)methylsulfanyl]-5-phenyl-1,3,4-oxadiazole
CID 717082
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-fluoro-2-methylphenyl)acetamide
CID 3888191
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-phenylphenyl)acetamide
CID 5115761
2-propan-2-yl-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole
CID 86155661
3-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 6952022
3-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]propanoate
CID 7023539
2-[[5-(4-bromophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-1-(3,5-dimethylpiperidin-1-yl)ethanone
CID 5042030

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole (CID 23035412) is 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole is FC(F)=C(F)CCSc1nnc(-c2ccc(Br)cc2)o1.
What is the InChIKey of 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
The InChIKey is DWSCEKFODWPGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8BrF3N2OS/c13-8-3-1-7(2-4-8)11-17-18-12(19-11)20-6-5-9(14)10(15)16/h1-4H,5-6H2.
What are the key properties of 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole?
2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole has a molecular weight of 365.17 g/mol, XLogP of 5.06, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-5-(3,4,4-trifluorobut-3-enylsulfanyl)-1,3,4-oxadiazole is sourced from PubChem (CID 23035412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).