5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole

C11H17BrN2OS2 — CID 103344279

IUPAC5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C11H17BrN2OS2/c1-4-8(12)11-13-10(14-15-11)9-5-16-6(2)7(3)17-9/h6-9H,4-5H2,1-3H3
InChIKeyCFFWJPUNKDIGNA-UHFFFAOYSA-N
MW337.31 g/mol
LogP4.21
Rot. Bonds3

About 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole

5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole (PubChem CID 103344279) has the molecular formula C11H17BrN2OS2 and a molecular weight of 337.31 g/mol. Its IUPAC name is 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
PubChem CID103344279
Molecular FormulaC11H17BrN2OS2
Molecular Weight337.31 g/mol
Exact Mass336.00
IUPAC Name5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
SMILESCCC(Br)c1nc(C2CSC(C)C(C)S2)no1
InChIInChI=1S/C11H17BrN2OS2/c1-4-8(12)11-13-10(14-15-11)9-5-16-6(2)7(3)17-9/h6-9H,4-5H2,1-3H3
InChIKeyCFFWJPUNKDIGNA-UHFFFAOYSA-N
XLogP4.21
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.31
LogP ≤ 54.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-[1-(azetidin-3-yl)ethyl]-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole
CID 103344561
3-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-2-methylbutanoic acid
CID 103500717
(R)-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-phenylmethanamine
CID 103344419
1-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]-N-methylbutan-2-amine
CID 103346956
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 103344337
3-(5,6-dimethyl-1,4-dithian-2-yl)-5-ethenyl-1,2,4-oxadiazole
CID 103344280
1-cyclopropyl-2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 103344442
2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]pentan-2-amine
CID 103344504
5-(1-bromopropyl)-3-cyclohexyl-1,2,4-oxadiazole
CID 62854721
N-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 103344549
2-[[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]methoxy]ethanamine
CID 103344474
methyl 2-[3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazol-5-yl]acetate
CID 103344566

Frequently Asked Questions

What is the IUPAC name of 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The IUPAC name of 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole (CID 103344279) is 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole is CCC(Br)c1nc(C2CSC(C)C(C)S2)no1.
What is the InChIKey of 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
The InChIKey is CFFWJPUNKDIGNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BrN2OS2/c1-4-8(12)11-13-10(14-15-11)9-5-16-6(2)7(3)17-9/h6-9H,4-5H2,1-3H3.
What are the key properties of 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole?
5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole has a molecular weight of 337.31 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromopropyl)-3-(5,6-dimethyl-1,4-dithian-2-yl)-1,2,4-oxadiazole is sourced from PubChem (CID 103344279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).