IdentificationPhysical DataSpectraRoute of Synthesis (ROS)Safety and HazardsOther Data
Identification
Product NameTetrahydrothiopheneIUPAC NamethiolaneMolecular StructureCAS Registry Number 110-01-0EINECS Number203-728-9MDL NumberMFCD00005476Beilstein Registry Number102392SynonymstetrahydrothiopheneThiolane110-01-0Thiophene, tetrahydro-ThiophaneThiacyclopentaneTetramethylene sulfideThilaneTetrahydrothiophenPennodorant 1013ThiofanThiolanTetrahydrothiofenNSC 5272744EHT13FMDTXSID3047760CHEBI:48458NSC-5272Thiofan TetramethylenesulfidePennodorant 1073Tetrahydrothiofen TETRAHYDROTHIOPHENE-2,2,5,5-D4HSDB 6122EINECS 203-728-9UN2412UNII-744EHT13FMAI3-30989tetrahydro-thiopheneMFCD00005476Tetramethylene sulphideTRIMETHYLENESULFIDETetrahydrothiophene, 99%EC 203-728-9CHEMBL1379TETRAHYDROTHIOPHENE DTXCID8027743NSC5272Tox21_304026AKOS006220479Tetrahydrothiophene, analytical standardUN 2412NCGC00357279-01CAS-110-01-0FT-0659266T0114EN300-105780InChI=1/C4H8S/c1-2-4-5-3-1/h1-4HQ412118Tetrahydrothiophene W-108699Molecular FormulaC4H8SMolecular Weight88.17InChIInChI=1S/C4H8S/c1-2-4-5-3-1/h1-4H2InChI KeyRAOIDOHSFRTOEL-UHFFFAOYSA-NIsomeric SMILESC1CCSC1
Patent InformationPatent IDTitlePublication DateCN113999131Method for visible light to promote nickel-catalyzed alkyl C-H bonding to prepare amide derivatives2022JP2020/180120CARBOXYLATE, CARBOXYLIC ACID GENERATOR, RESIST COMPOSITION, AND METHOD FOR PRODUCING RESIST PATTERN2020 CN112125891N2-selective tetrahydrofuran/tetrahydrothiophene substituted triazole derivative as well as synthesis method and application thereof2020CN1096084627-alkyl-9-alkoxy/mercaptopurine-8-one compound, synthesis method thereof and application of compound in medicines2019WO2018/2031942018
Physical Data
AppearanceColourless liquidBoiling Point118~124°C
Melting Point, °C -96.1 -96.8-96.16-96.06
Boiling Point, °CPressure (Boiling Point), Torr119119760.051121.117760122 - 124760119 - 121
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C0.998692014200.9992420
Description (Association (MCS))Solvent (Association (MCS))Temperature (Association (MCS)), °CPartner (Association (MCS))Enthalpy of adsorptionhexane25zeolite YFurther physical properties of the adsorbed molecule-264.16Cu(001)Desorption25 - 2007 percent MoO3/γ-Al2O3 surfaceFurther physical properties of the adsorbed molecule24.9MoO3/γ-Al2O3 (initial)Enthalpy of adsorption
Spectra
Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)Frequency (NMR Spectroscopy), MHzFrequency (NMR Spectroscopy), MHzChemical shifts, Spectrum1Hchloroform-d1supporting informationChemical shifts, Spectrum13Cchloroform-d1supporting informationChemical shifts, Spectrum1Hchloroform-d1400supporting information
Description (IR Spectroscopy)Solvent (IR Spectroscopy)Temperature (IR Spectroscopy), °CSpectrumpotassium bromideBandsneat (no solvent)
Description (UV/VIS Spectroscopy)Solvent (UV/VIS Spectroscopy)Comment (UV/VIS Spectroscopy)Absorption Maxima (UV/VIS), nmExt./Abs. Coefficient, l·mol-1cm-1SpectrumN,N-dimethyl-formamide, waterSpectrumcyclohexane200 - 280 nmAbsorption maximacyclohexane202, 2192480, 870Spectrum180 - 230 nm
Route of Synthesis (ROS)
Route of Synthesis (ROS) of Tetrahydrothiophene CAS 110-01-0
ConditionsYieldIn ethanol; water at 20℃; for 2h;Experimental ProcedureTetrachloroauric(III) acid (1.0 g, 2.5 mmol) in 1.3 mL of water was added to 7.8 mL of ethanol andstirred at room temperature. To the resultant solution, 0.44 mL (4.9 mmol) of tetrahydrothiophene was addedslowly, stirred at room temperature for 2 h, and then white precipitate was appeared. The precipitate wascollected by filtration, washed with small amount of ethanol and air-dried to give 0.77 g (2.4 mmol) of whitesolid ((tht)AuCl) in 96% yield.96%In ethanol; water at 20℃; for 0.25h;95%In ethanol; water at 20℃;88%ethanol; water at 20℃;88%
Safety and Hazards
Pictogram(s)SignalDangerGHS Hazard StatementsH225: Highly Flammable liquid and vapor H302: Harmful if swallowed H312: Harmful in contact with skin H315: Causes skin irritation H319: Causes serious eye irritation H332: Harmful if inhaled H412: Harmful to aquatic life with long lasting effects Precautionary Statement CodesP210, P233, P240, P241, P242, P243, P261, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P317, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P235, and P501(The corresponding statement to each P-code can be found at the GHS Classification page.)
Other Data
TransportationKeep container tightly closed in a dry and well-ventilated place. Keep away from heat andsources of ignition.HS CodeStorageKeep container tightly closed in a dry and well-ventilated place. Keep away from heat andsources of ignition.Shelf Life1 yearMarket Price
DruglikenessLipinski rules componentMolecular Weight88.1735logP1.687HBA0HBD0Matching Lipinski Rules4Veber rules componentPolar Surface Area (PSA)25.3Rotatable Bond (RotB)0Matching Veber Rules2
BioactivityIn vitro: EfficacyQuantitative Results
Toxicity/Safety PharmacologyQuantitative Results
Use Pattern Tetrahydrothiophene CAS#: 110-01-0 is used as an organic solvent, commonly employed in chemical synthesis and laboratory operations, particularly in reactions involving some sulfur compounds.
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