3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole

C4H5BrN2OS — CID 112571487

IUPAC3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1nc(Br)no1
InChIInChI=1S/C4H5BrN2OS/c1-9-2-3-6-4(5)7-8-3/h2H2,1H3
InChIKeyBKZUETULURDJAN-UHFFFAOYSA-N
MW209.07 g/mol
LogP1.70
Rot. Bonds2

About 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole

3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole (PubChem CID 112571487) has the molecular formula C4H5BrN2OS and a molecular weight of 209.07 g/mol. Its IUPAC name is 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole
PubChem CID112571487
Molecular FormulaC4H5BrN2OS
Molecular Weight209.07 g/mol
Exact Mass207.93
IUPAC Name3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole
SMILESCSCc1nc(Br)no1
InChIInChI=1S/C4H5BrN2OS/c1-9-2-3-6-4(5)7-8-3/h2H2,1H3
InChIKeyBKZUETULURDJAN-UHFFFAOYSA-N
XLogP1.70
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.07
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-methoxy-2-[5-(methylsulfanylmethyl)-1,2,4-oxadiazol-3-yl]propan-2-amine
CID 104636505
N-[(3-bromo-1,2,4-oxadiazol-5-yl)methyl]cyclopropanamine
CID 130839463
N-methyl-3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-1-amine
CID 62694112
3-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propanoic acid
CID 62691705
4-(3-bromo-1,2,4-oxadiazol-5-yl)butanoic acid
CID 82389565
ethane;5-(methylsulfanylmethyl)-3-phenyl-1,2,4-oxadiazole;nitromethane
CID 90693620
1-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 62694731
3-bromo-5-(oxolan-2-ylmethyl)-1,2,4-oxadiazole
CID 112571580
4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 63346150
3-bromo-5-[2-(2,2-difluoroethoxy)ethyl]-1,2,4-oxadiazole
CID 103211790
3-(3-chloro-4-methylphenyl)-5-(methylsulfanylmethyl)-1,2,4-oxadiazole;2-methylpropane
CID 143701901
5-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]pentan-1-amine
CID 62694108

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The IUPAC name of 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole (CID 112571487) is 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole.
What is the SMILES notation for 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The canonical SMILES for 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole is CSCc1nc(Br)no1.
What is the InChIKey of 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole?
The InChIKey is BKZUETULURDJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H5BrN2OS/c1-9-2-3-6-4(5)7-8-3/h2H2,1H3.
What are the key properties of 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole?
3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole has a molecular weight of 209.07 g/mol, XLogP of 1.70, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-(methylsulfanylmethyl)-1,2,4-oxadiazole is sourced from PubChem (CID 112571487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).