3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol

C13H16N2O2S — CID 65133331

IUPAC3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
SMILESCC(C)SCc1noc(Cc2cccc(O)c2)n1
InChIInChI=1S/C13H16N2O2S/c1-9(2)18-8-12-14-13(17-15-12)7-10-4-3-5-11(16)6-10/h3-6,9,16H,7-8H2,1-2H3
InChIKeyRCDQZOWMNHJNGS-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.01
Rot. Bonds5

About 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol

3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol (PubChem CID 65133331) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol.

Molecular Properties

Compound Name3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
PubChem CID65133331
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
SMILESCC(C)SCc1noc(Cc2cccc(O)c2)n1
InChIInChI=1S/C13H16N2O2S/c1-9(2)18-8-12-14-13(17-15-12)7-10-4-3-5-11(16)6-10/h3-6,9,16H,7-8H2,1-2H3
InChIKeyRCDQZOWMNHJNGS-UHFFFAOYSA-N
XLogP3.01
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 ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[[3-(2-aminoethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 115078870
1-[5-[(3-hydroxyphenyl)methyl]-1,2,4-oxadiazol-3-yl]propan-2-one
CID 115078829
3-[[5-(2-aminopropyl)-1,2,4-oxadiazol-3-yl]methyl]phenol
CID 115081504
3-[[3-(1-methoxy-2-methylpropyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 116733802
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
CID 104590737
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methoxy]aniline
CID 65134780
1-phenyl-2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanone
CID 65133896
1,1-difluoro-3-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-ol
CID 65133379
3-[[3-(5-fluoro-2-pyridinyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 79718111
5-benzyl-3-(methylsulfanylmethyl)-1,2,4-oxadiazole
CID 56648390
3-[[3-(4-bromo-2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl]phenol
CID 103084122
2-[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]acetic acid
CID 65134331

Frequently Asked Questions

What is the IUPAC name of 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
The IUPAC name of 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol (CID 65133331) is 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol.
What is the SMILES notation for 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
The canonical SMILES for 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol is CC(C)SCc1noc(Cc2cccc(O)c2)n1.
What is the InChIKey of 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
The InChIKey is RCDQZOWMNHJNGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(2)18-8-12-14-13(17-15-12)7-10-4-3-5-11(16)6-10/h3-6,9,16H,7-8H2,1-2H3.
What are the key properties of 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol?
3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol has a molecular weight of 264.35 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(propan-2-ylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]phenol is sourced from PubChem (CID 65133331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).