Identification

PhytoHub ID
PHUB000096
Name
Thymol
Systematic Name
Not Available
Synonyms
  • 3-p-cymenol
  • Timol
CAS Number
Not Available
Average Mass
150.221
Monoisotopic Mass
150.104465071
Chemical Formula
C10H14O
IUPAC Name
thymol
InChI Key
MGSRCZKZVOBKFT-UHFFFAOYSA-N
InChI Identifier
InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3
SMILES
CC(C)C1=C(O)C=C(C)C=C1
Structure

Calculated Properties

Solubility (ALOGPS)
6.43e-01 g/l
LogS (ALOGPS)
-2.37
LogP (ALOGPS)
3.16
Hydrogen Acceptors
1
Hydrogen Donors
1
Rotatable Bond Count
1
Polar Surface Area
20.23
Refractivity
47.270900000000005
Polarizability
17.839609246484677
Formal Charge
0
Physiological Charge
0
pKa (strongest basic)
-5.231344648281414
pKa (strongest acidic)
10.592932954134925
Number of Rings
1
Rule of Five
Yes
Bioavailability
Yes
Ghose Filter
No
Veber's Rule
Yes
MDDR-like Rule
No

Taxonomy

Family
Terpenoids
Class
Monoterpenoids
Sub-class
Not Available

Classyfire Taxonomy

Kingdom Name
Organic compounds
Class
Prenol lipids
Super-class
Lipids and lipid-like molecules
Sub-class
Monoterpenoids
Direct Parent Name
Aromatic monoterpenoids
Alternative Parent Names
["1-hydroxy-2-unsubstituted benzenoids", "1-hydroxy-4-unsubstituted benzenoids", "Cumenes", "Hydrocarbon derivatives", "Meta cresols", "Monocyclic monoterpenoids", "Organooxygen compounds", "Phenylpropanes", "Toluenes"]
External Descriptor Annotations
["Cyclic monoterpenes", "Menthane monoterpenoids", "monoterpenoid", "phenols"]
Substituent Names
["1-hydroxy-2-unsubstituted benzenoid", "1-hydroxy-4-unsubstituted benzenoid", "Aromatic homomonocyclic compound", "Aromatic monoterpenoid", "Benzenoid", "Cumene", "Hydrocarbon derivative", "M-cresol", "Monocyclic benzene moiety", "Monocyclic monoterpenoid", "Organic oxygen compound", "Organooxygen compound", "P-cymene", "Phenol", "Phenylpropane", "Toluene"]

Spectra

Record IDSourceDescriptionView
JP000908MassBankEI-B Spectrum - -, [M]+*View Spectra
JP004060MassBankEI-B Spectrum - -, [M]+*View Spectra
JP008423MassBankEI-B Spectrum - -, [M]+*View Spectra
JP010793MassBankEI-B Spectrum - -, [M]+*View Spectra
PS105302ReSpectN/A Spectrum - 20, [M+H]+View Spectra

Food Sources

Metabolism

PrecursorMetaboliteSpeciesBiofluidsOriginFormulaMonoisotopic mass
Thymol 2,5-dihydroxy-p-cymeneNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Thymol 2-(2-hydroxy-4-methylphenyl)propan-1-olNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Thymol 5-hydroxymethyl-2-(1-methylethyl)phenolNot AvailableNot AvailableNot AvailableC10H14O2166.099379691
Thymol 3-hydroxy-4-(1-methylethyl)benzoic acidNot AvailableNot AvailableNot AvailableC10H12O3180.078644246
Thymol 2-(4-hydroxymethyl-2-hydroxyphenyl)propan-1-olNot AvailableNot AvailableNot AvailableC10H14O3182.094294311
Thymol 2-(2-hydroxy-4-methylphenyl)propionic acidNot AvailableNot AvailableNot AvailableC10H12O3180.078644246
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