Showing Compound 1,6-Hexanedithiol (FDB008372)

Record Information

Version

1.0

Creation date

2010-04-08 22:08:03 UTC

Update date

2019-11-26 03:02:32 UTC

Primary ID

FDB008372

Secondary Accession Numbers

Not Available

Chemical Information

FooDB Name

1,6-Hexanedithiol

Description

1,6-Hexanedithiol belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain. 1,6-Hexanedithiol is a burnt, fatty, and meaty tasting compound. Based on a literature review a significant number of articles have been published on 1,6-Hexanedithiol.

CAS Number

1191-43-1

Structure

MOL SDF PDB SMILES InChI

Synonyms

Synonym	Source
1, 6-Hexanedimercaptan	HMDB
1,6-Dimercaptohexane	HMDB
1,6-Hexamethylenedithiol	HMDB
1,6-Hexanedimercaptan	HMDB
FEMA 3495	HMDB
Hexamethylendithiol	HMDB
Hexamethylene dimercaptan	HMDB
Hexane-1,6-dithiol	HMDB, MeSH
Hexanedithiol-(1,6)	HMDB
1,6-Hexanedithiol	MeSH

Predicted Properties

Property	Value	Source
Water Solubility	0.079 g/L	ALOGPS
logP	2.53	ALOGPS
logP	2.76	ChemAxon
logS	-3.3	ALOGPS
pKa (Strongest Acidic)	9.9	ChemAxon
pKa (Strongest Basic)	-9.6	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	5	ChemAxon
Refractivity	45.32 m³·mol⁻¹	ChemAxon
Polarizability	18.55 Å³	ChemAxon
Number of Rings	0	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	Yes	ChemAxon
MDDR-like Rule	No	ChemAxon

Chemical Formula

C6H14S2

IUPAC name

hexane-1,6-dithiol

InChI Identifier

InChI=1S/C6H14S2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2

InChI Key

SRZXCOWFGPICGA-UHFFFAOYSA-N

Isomeric SMILES

SCCCCCCS

Average Molecular Weight

150.305

Monoisotopic Molecular Weight

150.053691828

Classification

Description

Belongs to the class of organic compounds known as alkylthiols. These are organic compounds containing the thiol functional group linked to an alkyl chain.

Kingdom

Organic compounds

Super Class

Organosulfur compounds

Class

Thiols

Sub Class

Alkylthiols

Direct Parent

Alkylthiols

Alternative Parents

Hydrocarbon derivatives

Substituents

Alkylthiol
Hydrocarbon derivative
Aliphatic acyclic compound

Molecular Framework

Aliphatic acyclic compounds

External Descriptors

Not Available

Ontology

Disposition

Route of exposure:

Enteral:

Ingestion

Industrial application:

Food and nutrition:

Flavoring agent

Physico-Chemical Properties

Physico-Chemical Properties - Experimental

Property	Value	Reference
Physical state	Not Available
Physical Description	Not Available
Mass Composition	C 47.95%; H 9.39%; S 42.67%	DFC
Melting Point	Not Available
Boiling Point	Bp44 139-142°	DFC
Experimental Water Solubility	Not Available
Experimental logP	Not Available
Experimental pKa	Not Available
Isoelectric point	Not Available
Charge	Not Available
Optical Rotation	Not Available
Spectroscopic UV Data	Not Available
Density	Not Available
Refractive Index	n20D 1.5110	DFC

Spectra

EI-MS/GC-MS

Type	Description	Splash Key	View
Predicted GC-MS	1,6-Hexanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	splash10-0ug1-9300000000-b6bae81c64e08d11791a	Spectrum
Predicted GC-MS	1,6-Hexanedithiol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive	Not Available	Spectrum

MS/MS

Type	Description	Splash Key	View
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0udi-0900000000-72d6e6970fdf5efad618	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0udi-2900000000-7d3d286daac37947b5e3	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-07ef-9000000000-34a76a3111683db7e7f9	2016-08-01	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-1900000000-b3666c80356f64065b5e	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-2900000000-8438380dc173d58bbba9	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-9000000000-b61d6babef229352d290	2016-08-03	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-7900000000-8bcc68930840babd6a96	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0a59-9000000000-b1de60e5da1dcf0fb594	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-06tg-9000000000-4761efb98451f1cd2634	2021-09-23	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0002-0900000000-9ca8fee6e1d1c6044817	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0002-0900000000-ed614c8b123d13bdd3f6	2021-09-24	View Spectrum
Predicted MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000t-9600000000-ada43d8294c38cb90d0c	2021-09-24	View Spectrum

NMR

Not Available

External Links

ChemSpider ID

13836

ChEMBL ID

Not Available

KEGG Compound ID

Not Available

Pubchem Compound ID

14491

Pubchem Substance ID

Not Available

ChEBI ID

Not Available

Phenol-Explorer ID

Not Available

DrugBank ID

Not Available

HMDB ID

HMDB31709

CRC / DFC (Dictionary of Food Compounds) ID

DHK48-T:DHK48-T

EAFUS ID

1627

Dr. Duke ID

Not Available

BIGG ID

Not Available

KNApSAcK ID

Not Available

HET ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

Flavornet ID

Not Available

GoodScent ID

rw1036511

SuperScent ID

Not Available

Wikipedia ID

Not Available

Phenol-Explorer Metabolite ID

Not Available

Duplicate IDS

Not Available

Old DFC IDS

Not Available

Associated Foods

Food	Content Range	Average	Reference
Food			Reference

Biological Effects and Interactions

Health Effects / Bioactivities

Not Available

Enzymes

Not Available

Pathways

Not Available

Metabolism

Not Available

Biosynthesis

Not Available

Organoleptic Properties

Flavours

Flavor	Citations
burnt	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
fatty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
meaty	The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.