2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole

C12H13BrN2OS — CID 28563619

IUPAC2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(SCc2cccc(Br)c2)o1
InChIInChI=1S/C12H13BrN2OS/c1-2-4-11-14-15-12(16-11)17-8-9-5-3-6-10(13)7-9/h3,5-7H,2,4,8H2,1H3
InChIKeyQAABDLUKMWMYMA-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.08
Rot. Bonds5

About 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole

2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole (PubChem CID 28563619) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
PubChem CID28563619
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole
SMILESCCCc1nnc(SCc2cccc(Br)c2)o1
InChIInChI=1S/C12H13BrN2OS/c1-2-4-11-14-15-12(16-11)17-8-9-5-3-6-10(13)7-9/h3,5-7H,2,4,8H2,1H3
InChIKeyQAABDLUKMWMYMA-UHFFFAOYSA-N
XLogP4.08
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-bromophenyl)methylsulfanyl]-5-[(3-methylphenoxy)methyl]-1,3,4-oxadiazole
CID 29385919
2-benzylsulfanyl-5-ethyl-1,3,4-oxadiazole
CID 8708192
2-[(5-propyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]benzonitrile
CID 6462214
[5-[(3-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]methylazanium
CID 9170686
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-ethylpropan-1-amine
CID 55039217
3-[[5-(methylsulfanylmethyl)-1,3,4-oxadiazol-2-yl]sulfanylmethyl]benzonitrile
CID 51289641
2-benzyl-5-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-1,3,4-oxadiazole
CID 17483144
1-bromo-3-(propylsulfanylmethyl)benzene
CID 60645412
2-[(4-bromophenyl)methylsulfanyl]-5-[(2,6-dimethylphenoxy)methyl]-1,3,4-oxadiazole
CID 126365502
1-bromo-3-(ethylsulfanylmethyl)benzene
CID 60643993
3-[5-[(3-bromophenyl)methyl]-1,3,4-oxadiazol-2-yl]-N-methylpropan-1-amine
CID 62136727
3-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]aniline
CID 62254011

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The IUPAC name of 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole (CID 28563619) is 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole is CCCc1nnc(SCc2cccc(Br)c2)o1.
What is the InChIKey of 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
The InChIKey is QAABDLUKMWMYMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-2-4-11-14-15-12(16-11)17-8-9-5-3-6-10(13)7-9/h3,5-7H,2,4,8H2,1H3.
What are the key properties of 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole?
2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole has a molecular weight of 313.22 g/mol, XLogP of 4.08, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromophenyl)methylsulfanyl]-5-propyl-1,3,4-oxadiazole is sourced from PubChem (CID 28563619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).