4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol

C13H16N2O3S — CID 136904121

IUPAC4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCC(C)(C)SCc1noc(-c2ccc(O)cc2O)n1
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)19-7-11-14-12(18-15-11)9-5-4-8(16)6-10(9)17/h4-6,16-17H,7H2,1-3H3
InChIKeySIGFAZYASAIEPM-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.18
Rot. Bonds3

About 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol

4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (PubChem CID 136904121) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.

Molecular Properties

Compound Name4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
PubChem CID136904121
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Name4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
SMILESCC(C)(C)SCc1noc(-c2ccc(O)cc2O)n1
InChIInChI=1S/C13H16N2O3S/c1-13(2,3)19-7-11-14-12(18-15-11)9-5-4-8(16)6-10(9)17/h4-6,16-17H,7H2,1-3H3
InChIKeySIGFAZYASAIEPM-UHFFFAOYSA-N
XLogP3.18
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136789913
4-[3-(3,3,3-trifluoropropyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904172
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-fluoroaniline
CID 107795460
3-fluoro-4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827628
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-chloroaniline
CID 65133912
4-[3-[(4-hydroxyphenyl)methyl]-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136903992
2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylaniline
CID 65133911
4-[3-(2-ethoxyethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904336
3-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4,5-dimethylaniline
CID 65133341
2-[2-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenyl]ethanamine
CID 65133289
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-1-methylpyrazol-5-amine
CID 65133960
2-[3-(ethylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-5-fluorophenol
CID 136964407

Frequently Asked Questions

What is the IUPAC name of 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The IUPAC name of 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol (CID 136904121) is 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol.
What is the SMILES notation for 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The canonical SMILES for 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is CC(C)(C)SCc1noc(-c2ccc(O)cc2O)n1.
What is the InChIKey of 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
The InChIKey is SIGFAZYASAIEPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-13(2,3)19-7-11-14-12(18-15-11)9-5-4-8(16)6-10(9)17/h4-6,16-17H,7H2,1-3H3.
What are the key properties of 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol?
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol has a molecular weight of 280.35 g/mol, XLogP of 3.18, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol is sourced from PubChem (CID 136904121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).