1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol

C13H16N2O2S — CID 103096524

IUPAC1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
SMILESCCCC(O)c1noc(-c2ccccc2SC)n1
InChIInChI=1S/C13H16N2O2S/c1-3-6-10(16)12-14-13(17-15-12)9-7-4-5-8-11(9)18-2/h4-5,7-8,10,16H,3,6H2,1-2H3
InChIKeyHMQNWJNCOSEQBW-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.29
Rot. Bonds5

About 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol

1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol (PubChem CID 103096524) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol.

Molecular Properties

Compound Name1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
PubChem CID103096524
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
SMILESCCCC(O)c1noc(-c2ccccc2SC)n1
InChIInChI=1S/C13H16N2O2S/c1-3-6-10(16)12-14-13(17-15-12)9-7-4-5-8-11(9)18-2/h4-5,7-8,10,16H,3,6H2,1-2H3
InChIKeyHMQNWJNCOSEQBW-UHFFFAOYSA-N
XLogP3.29
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(1-chloropropyl)-5-(2-methylsulfanylphenyl)-1,2,4-oxadiazole
CID 103095546
1-[5-(4-fluoro-2-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 113443214
1-[5-(2-fluoro-4-methylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096579
1-[5-(2,6-dimethoxyphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096494
1-[5-(4-chlorophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 113443207
1-[5-(5-bromo-2-iodophenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 104704260
1-[5-(1,5-dimethylpyrazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096462
2-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-2-amine
CID 79205411
1-[5-(1-methylindazol-3-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103119680
1-(5-quinoxalin-6-yl-1,2,4-oxadiazol-3-yl)butan-1-ol
CID 103096497
1-[5-(2H-triazol-4-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096543
1-[5-(3-methyl-1,2-oxazol-5-yl)-1,2,4-oxadiazol-3-yl]butan-1-ol
CID 103096517

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The IUPAC name of 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol (CID 103096524) is 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol.
What is the SMILES notation for 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The canonical SMILES for 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol is CCCC(O)c1noc(-c2ccccc2SC)n1.
What is the InChIKey of 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
The InChIKey is HMQNWJNCOSEQBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-6-10(16)12-14-13(17-15-12)9-7-4-5-8-11(9)18-2/h4-5,7-8,10,16H,3,6H2,1-2H3.
What are the key properties of 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol?
1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol has a molecular weight of 264.35 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2-methylsulfanylphenyl)-1,2,4-oxadiazol-3-yl]butan-1-ol is sourced from PubChem (CID 103096524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).