2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole

C12H13BrN2OS — CID 79215563

IUPAC2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(SC)cc2)o1
InChIInChI=1S/C12H13BrN2OS/c1-3-10(13)12-15-14-11(16-12)8-4-6-9(17-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyCBGJVMTVJOQHFE-UHFFFAOYSA-N
MW313.22 g/mol
LogP4.30
Rot. Bonds4

About 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole

2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole (PubChem CID 79215563) has the molecular formula C12H13BrN2OS and a molecular weight of 313.22 g/mol. Its IUPAC name is 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole
PubChem CID79215563
Molecular FormulaC12H13BrN2OS
Molecular Weight313.22 g/mol
Exact Mass311.99
IUPAC Name2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole
SMILESCCC(Br)c1nnc(-c2ccc(SC)cc2)o1
InChIInChI=1S/C12H13BrN2OS/c1-3-10(13)12-15-14-11(16-12)8-4-6-9(17-2)7-5-8/h4-7,10H,3H2,1-2H3
InChIKeyCBGJVMTVJOQHFE-UHFFFAOYSA-N
XLogP4.30
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.22
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

2-(1-bromopropyl)-5-(3,4-dimethylphenyl)-1,3,4-oxadiazole
CID 62856515
2-(1-bromopropyl)-5-(4-tert-butylphenyl)-1,3,4-oxadiazole
CID 62856200
2-(1-bromopropyl)-5-(4-methoxyphenyl)-1,3,4-oxadiazole
CID 62856196
2-(1-bromopropyl)-5-[4-(trifluoromethyl)phenyl]-1,3,4-oxadiazole
CID 62854380
2-(1-bromopropyl)-5-naphthalen-2-yl-1,3,4-oxadiazole
CID 62856201
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-(1-bromopropyl)-5-(1H-pyrazol-4-yl)-1,3,4-oxadiazole
CID 135969132
2-(1-bromopropyl)-5-(3-propoxyphenyl)-1,3,4-oxadiazole
CID 62919503
2-(4-bromophenyl)-5-pentan-3-yl-1,3,4-oxadiazole
CID 71062822
(1S)-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]-N-[(4-methylsulfanylphenyl)methyl]ethanamine
CID 41144748
2-(4-bromo-2-fluorophenyl)-5-(1-bromopropyl)-1,3,4-oxadiazole
CID 55124393
2-(1-bromopropyl)-5-(2-chloro-4-fluorophenyl)-1,3,4-oxadiazole
CID 62856351

Frequently Asked Questions

What is the IUPAC name of 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole?
The IUPAC name of 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole (CID 79215563) is 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole.
What is the SMILES notation for 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole?
The canonical SMILES for 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole is CCC(Br)c1nnc(-c2ccc(SC)cc2)o1.
What is the InChIKey of 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole?
The InChIKey is CBGJVMTVJOQHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13BrN2OS/c1-3-10(13)12-15-14-11(16-12)8-4-6-9(17-2)7-5-8/h4-7,10H,3H2,1-2H3.
What are the key properties of 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole?
2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole has a molecular weight of 313.22 g/mol, XLogP of 4.30, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-bromopropyl)-5-(4-methylsulfanylphenyl)-1,3,4-oxadiazole is sourced from PubChem (CID 79215563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).