ContaminantDB: Tetrahydrothiophene

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References Targets (25)XML

Record Information

Version

1.0

Creation Date

2016-05-22 06:19:57 UTC

Update Date

2026-08-22 19:01:53 UTC

Accession Number

CHEM019598

Identification

Common Name

Tetrahydrothiophene

Class

Small Molecule

Description

Tetrahydrothiophene belongs to the thiolanes, a class of organoheterocyclic compounds within the organic compounds. This compound has the chemical formula C4H8S and an average molecular weight of 88.17 g/mol. It is utilized as an industrial nutrient and flavouring. The compound is found in or released from 25 recorded sources. Within the category of electrical and electronic equipment, it is associated with antennas, coils, conductors or conductive bodies characterised by the conductive materials, contacts, and discharge lamps, among eight other sources. It appears in household cleaning and consumer products, including soap detergents, bleaching agents, perfumes within detergents and soaps, pipe accessories, and cigar cigarettes, as well as one additional source. In the context of food, food processing, and cookware, tetrahydrothiophene is linked to food preservation, the treatment of hops, the preparation of malt, and fermentation processes for beer. Additionally, it is recorded in building and construction materials, specifically ceilings, and is found in drinking water and water supply. The recorded exposure route for this compound is oral.

Contaminant Sources

FooDB Chemicals
STOFF IDENT Compounds
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Tetramethylene sulfide	ChEBI
Thiacyclopentane	ChEBI
Thiolan	ChEBI
Thiophane	ChEBI
Tetramethylene sulphide	Generator
THT, Thiophene	MeSH

Chemical Formula

C₄H₈S

Average Molecular Mass

88.171 g/mol

Monoisotopic Mass

88.035 g/mol

CAS Registry Number

110-01-0

IUPAC Name

thiolane

Traditional Name

tetrahydrothiophene

SMILES

C1CCSC1

InChI Identifier

InChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2

InChI Key

RAOIDOHSFRTOEL-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as thiolanes. These are organic compounds containing thiolane, a five-member saturated ring containing four carbon atoms and a sulfur atom.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Thiolanes

Sub Class

Not Available

Direct Parent

Thiolanes

Alternative Parents

Substituents

Thiolane
Dialkylthioether
Thioether
Hydrocarbon derivative
Aliphatic heteromonocyclic compound

Molecular Framework

Aliphatic heteromonocyclic compounds

External Descriptors

saturated organic heteromonocyclic parent (CHEBI:48458 )
tetrahydrothiophenes (CHEBI:48458 )
a small molecule (TETRAHYDROTHIOPHENE )

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	3.41 g/L	ALOGPS
logP	1.78	ALOGPS
logP	1.42	ChemAxon
logS	-1.4	ALOGPS
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	0	ChemAxon
Hydrogen Donor Count	0	ChemAxon
Polar Surface Area	0 Å²	ChemAxon
Rotatable Bond Count	0	ChemAxon
Refractivity	26.53 m³·mol⁻¹	ChemAxon
Polarizability	10.06 Å³	ChemAxon
Number of Rings	1	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	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	splash10-002u-9000000000-e308aba945c70122fb16	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	splash10-000i-9000000000-17ca9339f49d221e25ee	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-9000000000-348b0ebfdd795a2a2f5c	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-004u-9000000000-6b6f2bfe470a37b9cae9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-9000000000-56e06d19b9b8da13872e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-9000000000-71badb789afd1ade3e6f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0a4i-9000000000-0dfab71093d4bcb90014	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

HMDB0258909

FooDB ID

FDB029635

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

Tetrahydrothiophene

Chemspider ID

1095

ChEBI ID

48458

PubChem Compound ID

Not Available

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

ECMDB20614

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Tetrahydrothiophene (CHEM019598)

Structure for CHEM019598: Tetrahydrothiophene