2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol

C15H20N2O2S — CID 65137037

IUPAC2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
SMILESCC(C)CSCc1noc(CC(O)c2ccccc2)n1
InChIInChI=1S/C15H20N2O2S/c1-11(2)9-20-10-14-16-15(19-17-14)8-13(18)12-6-4-3-5-7-12/h3-7,11,13,18H,8-10H2,1-2H3
InChIKeyFPVSSFOJOGRWNH-UHFFFAOYSA-N
MW292.40 g/mol
LogP3.23
Rot. Bonds7

About 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol

2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol (PubChem CID 65137037) has the molecular formula C15H20N2O2S and a molecular weight of 292.40 g/mol. Its IUPAC name is 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol.

Molecular Properties

Compound Name2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
PubChem CID65137037
Molecular FormulaC15H20N2O2S
Molecular Weight292.40 g/mol
Exact Mass292.12
IUPAC Name2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
SMILESCC(C)CSCc1noc(CC(O)c2ccccc2)n1
InChIInChI=1S/C15H20N2O2S/c1-11(2)9-20-10-14-16-15(19-17-14)8-13(18)12-6-4-3-5-7-12/h3-7,11,13,18H,8-10H2,1-2H3
InChIKeyFPVSSFOJOGRWNH-UHFFFAOYSA-N
XLogP3.23
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.40
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[3-(methoxymethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 55202211
2-[3-(methylsulfonylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63349793
1-phenyl-2-[3-(2,2,2-trifluoroethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 63349417
2-(3-tert-butyl-1,2,4-oxadiazol-5-yl)-1-phenylethanol
CID 63345170
5-(chloromethyl)-3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazole
CID 65137998
[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methanamine
CID 65138108
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 65137805
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-N-methyl-1-phenylethanamine
CID 65130327
2-[3-(oxolan-2-ylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol
CID 63345481
2,3-dimethyl-2-[[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]butanoic acid
CID 65138451
N-methyl-1-phenyl-2-[3-(propylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]ethanamine
CID 65134246
1-phenyl-2-[3-(2,2,2-trifluoroethoxymethyl)-1,2,4-oxadiazol-5-yl]ethanol
CID 104952588

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol?
The IUPAC name of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol (CID 65137037) is 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol.
What is the SMILES notation for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol?
The canonical SMILES for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol is CC(C)CSCc1noc(CC(O)c2ccccc2)n1.
What is the InChIKey of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol?
The InChIKey is FPVSSFOJOGRWNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2O2S/c1-11(2)9-20-10-14-16-15(19-17-14)8-13(18)12-6-4-3-5-7-12/h3-7,11,13,18H,8-10H2,1-2H3.
What are the key properties of 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol?
2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol has a molecular weight of 292.40 g/mol, XLogP of 3.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-methylpropylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-phenylethanol is sourced from PubChem (CID 65137037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).