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

PubChem CID
5369084
Structure
1-[2-Methyl-3-(methylthio)allyl]cyclohex-2-enol_small.png
1-[2-Methyl-3-(methylthio)allyl]cyclohex-2-enol_3D_Structure.png
Molecular Formula
Synonyms
  • 1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol
  • 1-[2-Methyl-3-(methylthio)allyl]cyclohex-2-enol
  • CHEBI:180722
  • IFXHKNKBGMLXEH-MDZDMXLPSA-N
  • 1-[(E)-2-methyl-3-methylsulanylprop-2-enyl]cyclohex-2-en-1-ol
Molecular Weight
198.33 g/mol
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Dates
  • Create:
    2005-03-27
  • Modify:
    2025-01-18
Description
1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol is a tertiary alcohol.

1 Structures

1.1 2D Structure

Chemical Structure Depiction
1-[2-Methyl-3-(methylthio)allyl]cyclohex-2-enol.png

1.2 3D Conformer

2 Names and Identifiers

2.1 Computed Descriptors

2.1.1 IUPAC Name

1-[(E)-2-methyl-3-methylsulfanylprop-2-enyl]cyclohex-2-en-1-ol
Computed by LexiChem 2.6.6 (PubChem release 2019.06.18)

2.1.2 InChI

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+
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.3 InChIKey

IFXHKNKBGMLXEH-MDZDMXLPSA-N
Computed by InChI 1.0.5 (PubChem release 2019.06.18)

2.1.4 SMILES

C/C(=C\SC)/CC1(CCCC=C1)O
Computed by OEChem 2.3.0 (PubChem release 2024.12.12)

2.2 Molecular Formula

C11H18OS
Computed by PubChem 2.1 (PubChem release 2019.06.18)

2.3 Other Identifiers

2.3.1 ChEBI ID

2.3.2 HMDB ID

2.4 Synonyms

2.4.1 Depositor-Supplied Synonyms

3 Chemical and Physical Properties

3.1 Computed Properties

Property Name
Molecular Weight
Property Value
198.33 g/mol
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
XLogP3-AA
Property Value
2.7
Reference
Computed by XLogP3 3.0 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Donor Count
Property Value
1
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Hydrogen Bond Acceptor Count
Property Value
2
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Rotatable Bond Count
Property Value
3
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Exact Mass
Property Value
198.10783637 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Monoisotopic Mass
Property Value
198.10783637 Da
Reference
Computed by PubChem 2.1 (PubChem release 2021.05.07)
Property Name
Topological Polar Surface Area
Property Value
45.5 Ų
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Heavy Atom Count
Property Value
13
Reference
Computed by PubChem
Property Name
Formal Charge
Property Value
0
Reference
Computed by PubChem
Property Name
Complexity
Property Value
220
Reference
Computed by Cactvs 3.4.6.11 (PubChem release 2019.06.18)
Property Name
Isotope Atom Count
Property Value
0
Reference
Computed by PubChem
Property Name
Defined Atom Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Undefined Atom Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Defined Bond Stereocenter Count
Property Value
1
Reference
Computed by PubChem
Property Name
Undefined Bond Stereocenter Count
Property Value
0
Reference
Computed by PubChem
Property Name
Covalently-Bonded Unit Count
Property Value
1
Reference
Computed by PubChem
Property Name
Compound Is Canonicalized
Property Value
Yes
Reference
Computed by PubChem (release 2019.01.04)

4 Spectral Information

4.1 Mass Spectrometry

4.1.1 GC-MS

1 of 3
View All
NIST Number
191506
Library
Main library
Total Peaks
119
m/z Top Peak
97
m/z 2nd Highest
102
m/z 3rd Highest
41
Thumbnail
Thumbnail
2 of 3
View All
Source of Spectrum
Chemical Concepts, A Wiley Division, Weinheim, Germany
Copyright
Copyright © 2002-2024 Wiley-VCH Verlag GmbH & Co. KGaA. All Rights Reserved.
Thumbnail
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6 Associated Disorders and Diseases

Disease
Pervasive developmental disorder not otherwise specified
References
PubMed: 24130822

7 Literature

7.1 Consolidated References

7.2 Chemical Co-Occurrences in Literature

7.3 Chemical-Gene Co-Occurrences in Literature

7.4 Chemical-Disease Co-Occurrences in Literature

8 Classification

8.1 ChEBI Ontology

8.2 MolGenie Organic Chemistry Ontology

9 Information Sources

  1. ChEBI
    1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol
    https://www.ebi.ac.uk/chebi/searchId.do?chebiId=CHEBI:180722
  2. Human Metabolome Database (HMDB)
    LICENSE
    HMDB is offered to the public as a freely available resource. Use and re-distribution of the data, in whole or in part, for commercial purposes requires explicit permission of the authors and explicit acknowledgment of the source material (HMDB) and the original publication (see the HMDB citing page). We ask that users who download significant portions of the database cite the HMDB paper in any resulting publications.
    http://www.hmdb.ca/citing
    1-[2-Methyl-3-(methylthio) allyl]cyclohex-2-enol
    http://www.hmdb.ca/metabolites/HMDB0094658
  3. NIST Mass Spectrometry Data Center
    LICENSE
    Data covered by the Standard Reference Data Act of 1968 as amended.
    https://www.nist.gov/srd/public-law
    1-[2-Methyl-3-(methylthio)allyl]cyclohex-2-enol
    http://www.nist.gov/srd/nist1a.cfm
  4. SpectraBase
    1-(2-METHYL-3-METHYLSULFANYLALLYL)-CYCLOHEX-2-ENOL
    https://spectrabase.com/spectrum/5B7VmvXBbsW
    1-[2-Methyl-3-(methylthio)allyl]cyclohex-2-enol
    https://spectrabase.com/spectrum/8YIXY8O5gRR
  5. PubChem
  6. MolGenie
    MolGenie Organic Chemistry Ontology
    https://github.com/MolGenie/ontology/
CONTENTS