3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol

C13H16N2O2S — CID 104590737

IUPAC3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
SMILESCC(C)Cc1nc(CSc2cccc(O)c2)no1
InChIInChI=1S/C13H16N2O2S/c1-9(2)6-13-14-12(15-17-13)8-18-11-5-3-4-10(16)7-11/h3-5,7,9,16H,6,8H2,1-2H3
InChIKeyCLYSUBMDNYTOFD-UHFFFAOYSA-N
MW264.35 g/mol
LogP3.27
Rot. Bonds5

About 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol

3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol (PubChem CID 104590737) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol.

Molecular Properties

Compound Name3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
PubChem CID104590737
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol
SMILESCC(C)Cc1nc(CSc2cccc(O)c2)no1
InChIInChI=1S/C13H16N2O2S/c1-9(2)6-13-14-12(15-17-13)8-18-11-5-3-4-10(16)7-11/h3-5,7,9,16H,6,8H2,1-2H3
InChIKeyCLYSUBMDNYTOFD-UHFFFAOYSA-N
XLogP3.27
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 ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-methyl-1-[3-[(3-methylphenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]butan-2-ol
CID 66087033
3-[(5-tert-butyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol
CID 104590238
4-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43299191
3-[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]-2-methylpropanenitrile
CID 106525633
3-[(5-cyclopropyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenol
CID 104590164
N-methyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]propan-2-amine
CID 65143603
[3-[(5-ethyl-1,2,4-oxadiazol-3-yl)methylsulfanyl]phenyl]methanamine
CID 66354741
N-[[3-[(3-fluorophenyl)sulfanylmethyl]-1,2,4-oxadiazol-5-yl]methyl]-2-methylpropan-1-amine
CID 66069962
N,3-dimethyl-1-[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]butan-2-amine
CID 65143180
3-chloro-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 43304587
(2S)-4-methyl-2-[[3-(phenylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]methyl]pentan-1-amine
CID 104916136
4-methyl-2-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]aniline
CID 79143230

Frequently Asked Questions

What is the IUPAC name of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol?
The IUPAC name of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol (CID 104590737) is 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol.
What is the SMILES notation for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol?
The canonical SMILES for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol is CC(C)Cc1nc(CSc2cccc(O)c2)no1.
What is the InChIKey of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol?
The InChIKey is CLYSUBMDNYTOFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-9(2)6-13-14-12(15-17-13)8-18-11-5-3-4-10(16)7-11/h3-5,7,9,16H,6,8H2,1-2H3.
What are the key properties of 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol?
3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol has a molecular weight of 264.35 g/mol, XLogP of 3.27, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methylsulfanyl]phenol is sourced from PubChem (CID 104590737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).