ContaminantDB: 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-26 02:43:13 UTC

Update Date

2016-11-09 01:19:17 UTC

Accession Number

CHEM031529

Identification

Common Name

5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin

Class

Small Molecule

Description

5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin is found in alcoholic beverages. 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin is a constituent of hops.

Contaminant Sources

FooDB Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
6-(4-Methyl-3-pentenyl)-1,2,3,4-tetrathia-6-cyclooctene	HMDB

Chemical Formula

C₁₀H₁₆S₄

Average Molecular Mass

264.494 g/mol

Monoisotopic Mass

264.013 g/mol

CAS Registry Number

82203-03-0

IUPAC Name

6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine

Traditional Name

6-(4-methylpent-3-en-1-yl)-5,8-dihydro-1,2,3,4-tetrathiocine

SMILES

CC(C)=CCC\C1=C\CSSSSC1

InChI Identifier

InChI=1S/C10H16S4/c1-9(2)4-3-5-10-6-7-11-13-14-12-8-10/h4,6H,3,5,7-8H2,1-2H3/b10-6-

InChI Key

OKRAIIIRDYCGGZ-POHAHGRESA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as organoheterocyclic compounds. Organoheterocyclic compounds are compounds containing a ring with least one carbon atom and one non-carbon atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Not Available

Sub Class

Not Available

Direct Parent

Organoheterocyclic compounds

Alternative Parents

Hydrocarbon derivatives

Substituents

Organoheterocyclic compound
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.021 g/L	ALOGPS
logP	3.69	ALOGPS
logP	4.75	ChemAxon
logS	-4.1	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	3	ChemAxon
Refractivity	75.04 m³·mol⁻¹	ChemAxon
Polarizability	28.23 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-014i-9720000000-07c33e0e72a0ad2c1ffe	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	Not Available	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-1390000000-c34647d69fdab1ff884c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-9330000000-83347d811c9cdb1af192	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0q2c-9500000000-ae09b2eb69770c74ad5d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0930000000-636303a28812e35eb347	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-1910000000-5018bdda2a1d7794677a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0c01-9610000000-61a8a53fefddf2e2b412	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0090000000-bbe81cd0cfb5af1e50fa	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-0290000000-4692e2ea509dd2c13d8e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-066r-3910000000-45cceb31c22e3140e6d0	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0190000000-dbc2f5c03f0c38ea93fe	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-1090000000-f09043d326ca6ea60a64	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0002-9230000000-b88cc557a92b687a44ef	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0038142

FooDB ID

FDB017370

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

9087659

ChEBI ID

166665

PubChem Compound ID

10912402

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

1. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.

5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin (CHEM031529)

Structure for CHEM031529: 5,8-Dihydro-6-(4-methyl-3-pentenyl)-1,2,3,4-tetrathiocin