4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol

C16H20N2O2S — CID 136751149

IUPAC4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
SMILESCc1cc(O)ccc1-c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C16H20N2O2S/c1-11-9-12(19)7-8-14(11)16-17-15(18-20-16)10-21-13-5-3-2-4-6-13/h7-9,13,19H,2-6,10H2,1H3
InChIKeyGTYCDVVZNMIUOH-UHFFFAOYSA-N
MW304.41 g/mol
LogP4.32
Rot. Bonds4

About 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol

4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol (PubChem CID 136751149) has the molecular formula C16H20N2O2S and a molecular weight of 304.41 g/mol. Its IUPAC name is 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol.

Molecular Properties

Compound Name4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
PubChem CID136751149
Molecular FormulaC16H20N2O2S
Molecular Weight304.41 g/mol
Exact Mass304.12
IUPAC Name4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
SMILESCc1cc(O)ccc1-c1nc(CSC2CCCCC2)no1
InChIInChI=1S/C16H20N2O2S/c1-11-9-12(19)7-8-14(11)16-17-15(18-20-16)10-21-13-5-3-2-4-6-13/h7-9,13,19H,2-6,10H2,1H3
InChIKeyGTYCDVVZNMIUOH-UHFFFAOYSA-N
XLogP4.32
TPSA59.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-bromo-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136885767
3-methyl-4-[3-(propoxymethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136927411
4-[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751036
2-[3-(cyclopentylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-4-methylthiophen-3-amine
CID 114915935
4-[3-[2-(2-methoxyethoxy)ethyl]-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751338
4-[3-(4-ethylcyclohexyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751161
3-fluoro-4-[3-(methylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136827628
4-[3-(tert-butylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]benzene-1,3-diol
CID 136904121
3-methyl-4-[3-(3-methylcyclohexyl)-1,2,4-oxadiazol-5-yl]phenol
CID 136751103
3-chloro-2-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]aniline
CID 65140863
4-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]-3-methylphenol
CID 136751072
[5-(2,4-dimethylphenyl)-1,2,4-oxadiazol-3-yl]methanol
CID 90939332

Frequently Asked Questions

What is the IUPAC name of 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol?
The IUPAC name of 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol (CID 136751149) is 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol.
What is the SMILES notation for 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol?
The canonical SMILES for 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol is Cc1cc(O)ccc1-c1nc(CSC2CCCCC2)no1.
What is the InChIKey of 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol?
The InChIKey is GTYCDVVZNMIUOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2S/c1-11-9-12(19)7-8-14(11)16-17-15(18-20-16)10-21-13-5-3-2-4-6-13/h7-9,13,19H,2-6,10H2,1H3.
What are the key properties of 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol?
4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol has a molecular weight of 304.41 g/mol, XLogP of 4.32, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(cyclohexylsulfanylmethyl)-1,2,4-oxadiazol-5-yl]-3-methylphenol is sourced from PubChem (CID 136751149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).