ChemFOnt: Showing chemical card for 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol (CFc000075068)

Record Information

Version

1.0

Creation Date

2022-08-28 10:25:12 UTC

Update Date

2022-09-13 20:37:17 UTC

Chemfont ID

CFc000075068

Molecule Identification

Common Name

1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol

Definition

1-[2-methyl-3-(methylthio) allyl]cyclohex-2-enol is classified as a member of the tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). 1-[2-methyl-3-(methylthio) allyl]cyclohex-2-enol is considered to be a practically insoluble (in water) and a very weak acidic compound. 1-[2-methyl-3-(methylthio) allyl]cyclohex-2-enol can be found in feces.

Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₁₁H₁₈OS

Average Molecular Weight

198.32

Monoisotopic Molecular Weight

198.107836374

IUPAC Name

1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol

Traditional Name

1-[(2E)-2-methyl-3-(methylsulfanyl)prop-2-en-1-yl]cyclohex-2-en-1-ol

CAS Registry Number

Not Available

SMILES

[H]\C(SC)=C(\C)CC1(O)CCCC=C1

InChI Identifier

InChI=1S/C11H18OS/c1-10(9-13-2)8-11(12)6-4-3-5-7-11/h4,6,9,12H,3,5,7-8H2,1-2H3/b10-9+

InChI Key

IFXHKNKBGMLXEH-MDZDMXLPSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ).

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Alcohols and polyols

Direct Parent

Tertiary alcohols

Alternative Parents

Substituents

Tertiary alcohol
Thioenolether
Sulfenyl compound
Hydrocarbon derivative
Organosulfur compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Functional Ontology

Not Available

Feces (PMID: 24130822)

Source

Exogenous

Exogenous (HMDB: HMDB0094658)

Process

Not Available

Role

Not Available

Physical Properties

Predicted Properties

Property	Value	Source
Water Solubility	0.13 g/L	ALOGPS
logP	2.55	ALOGPS
logP	2.5	ChemAxon
logS	-3.2	ALOGPS
pKa (Strongest Acidic)	14.34	ChemAxon
pKa (Strongest Basic)	-3.1	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	1	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	20.23 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	61.18 m³·mol⁻¹	ChemAxon
Polarizability	22.82 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

HMDB0094658

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4520232

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

5369084

PDB ID

Not Available

ChEBI ID

180722

Food Biomarker Ontology

Not Available

References

Synthesis Reference

Not Available

Showing chemical card for 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol (CFc000075068)

MOL for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D MOL for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D SDF for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D-SDF for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

PDB for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D PDB for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

SMILES for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

INCHI for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

Structure for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)

3D Structure for CFc000075068 (1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol)