5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

C13H15BrN2OS — CID 66063971

IUPAC5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(CSc2ccc(C)cc2)no1
InChIInChI=1S/C13H15BrN2OS/c1-3-11(14)13-15-12(16-17-13)8-18-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyXNPGFLYOLLYMKK-UHFFFAOYSA-N
MW327.25 g/mol
LogP4.52
Rot. Bonds5

About 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole

5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (PubChem CID 66063971) has the molecular formula C13H15BrN2OS and a molecular weight of 327.25 g/mol. Its IUPAC name is 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
PubChem CID66063971
Molecular FormulaC13H15BrN2OS
Molecular Weight327.25 g/mol
Exact Mass326.01
IUPAC Name5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(CSc2ccc(C)cc2)no1
InChIInChI=1S/C13H15BrN2OS/c1-3-11(14)13-15-12(16-17-13)8-18-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3
InChIKeyXNPGFLYOLLYMKK-UHFFFAOYSA-N
XLogP4.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.25
LogP ≤ 54.52
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

(1S)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 104900198
(1R)-2-methyl-1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 104901698
N-[1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]ethyl]propan-1-amine
CID 66064262
1-[3-[(4-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66073010
5-(1-bromopropyl)-3-ethyl-1,2,4-oxadiazole
CID 62856708
(1S)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylbutan-1-amine
CID 104900190
1-[3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 66063975
5-(1-bromopropyl)-3-propyl-1,2,4-oxadiazole
CID 62854731
1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-N-ethylethanamine
CID 66054350
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-1-amine
CID 107565413
(1R)-1-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropan-1-amine
CID 104901690
2-[3-[(4-bromophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 66038974

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The IUPAC name of 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole (CID 66063971) is 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is CCC(Br)c1nc(CSc2ccc(C)cc2)no1.
What is the InChIKey of 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
The InChIKey is XNPGFLYOLLYMKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN2OS/c1-3-11(14)13-15-12(16-17-13)8-18-10-6-4-9(2)5-7-10/h4-7,11H,3,8H2,1-2H3.
What are the key properties of 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole?
5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole has a molecular weight of 327.25 g/mol, XLogP of 4.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopropyl)-3-[(4-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazole is sourced from PubChem (CID 66063971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).