2-Thienylmethanethiol CAS#: 6258-63-5; 凯望编码 (ChemWhat Code): 71661

IdentificationPhysical DataSpectra
Route of Synthesis (ROS)Safety and HazardsOther Data

Identification

英文名2-Thienylmethanethiol
IUPAC Namethiophen-2-ylmethanethiol
分子结构2-Thienylmethanethiol-CAS-6258-63-5
CAS编号 6258-63-5
MDL NumberMFCD00107135
别名2-Thiophenemethanethiol
2-Thenylmercaptan
6258-63-5
2-Thienylmethanethiol
Thenyl mercaptan
thiophen-2-ylmethanethiol
2-(Mercaptomethyl)thiophene
Thiophene-2-methanethiol
2-thenylthiol
Thiophen-2-yl-methanethiol
(thiophen-2-yl)methanethiol
2-Thenyl mercaptan
2-thienylmethyl mercaptan
MFCD00107135
9JML279XS6
CHEMBL152603
thenylmercaptan
UNII-9JML279XS6
EINECS 228-394-1
2-Thiophenemethenethiol
2-thienylmethylmercaptan
2-thienyl methane thiol
SCHEMBL451481
DTXSID40211618
2-Thienylmethanethiol, AldrichCPR
BDBM50121957
AKOS015897365
BS-53366
SY052541
1-(2-aminophenyl)-2-(4-pyridyl)ethanol
DB-000171
CS-0197334
NS00022554
T2613
T72725
EN300-1289530
A833866
Q27272638
分子式C5H6S2
分子量130.199
InChIInChI=1S/C5H6S2/c6-4-5-2-1-3-7-5/h1-3,6H,4H2 
InChI KeyGCZQHDFWKVMZOE-UHFFFAOYSA-N
Isomeric SMILESC1=CSC(=C1)CS
Patent Information
Patent IDTitlePublication Date
CN115974832N-acetyl-L-cysteine derivative containing disulfide bond as well as preparation method and application of N-acetyl-L-cysteine derivative2023

Physical Data

No data available

Boiling Point, °CPressure (Boiling Point), Torr
8212
8615
Density, g·cm-3Reference Temperature, °CMeasurement Temperature, °C
1.168419.5
Description (Association (MCS))Solvent (Association (MCS))Partner (Association (MCS))
Formation constant of a complexH2O, various solvent(s)stromelysin catalytic domain, residues 81-256

Spectra

Description (NMR Spectroscopy)Nucleus (NMR Spectroscopy)Solvents (NMR Spectroscopy)
Chemical shifts1HCDCl3
Chemical shifts1HCD2Cl2
Spin-spin coupling constantsCD2Cl2
Chemical shifts1HCDCl3
Description (IR Spectroscopy)Solvent (IR Spectroscopy)
Bandsneat (no solvent)

Route of Synthesis (ROS)

Route of Synthesis (ROS) of 2-Thienylmethanethiol CAS 6258-63-5
Route of Synthesis (ROS) of 2-Thienylmethanethiol CAS 6258-63-5
ConditionsYield
With tetra-O-acetyl riboflavin; iodine In tert-butyl alcohol at 26℃; under 760.051 Torr; for 8h; Darkness; Green chemistry;

Experimental Procedure

Dioctyl Disulfide (3a): Typical Procedure
General procedure: A mixture of octane-1-thiol (2a; 73.1 mg, 0.50 mmol), flavin 1a(13.6 mg, 0.025 mmol), I2 (6.35 mg, 0.025 mmol), and t-BuOH(1.0 mL) was stirred at 26 °C (water bath) for 8 h under air (1atm, balloon) in the dark. The solvent was then evaporated andthe residue was purified by column chromatography (silica gel,CHCl3) to give a colorless oil: yield: 70.7 mg (97%).		92%
With pyridine; iodine

Safety and Hazards

Pictogram(s)exclamation-mark
SignalWarning
GHS Hazard StatementsH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement CodesP264, P270, P301+P317, P330, and P501
(The corresponding statement to each P-code can be found at the GHS Classification page.)

Other Data

No data available

Druglikeness
Lipinski rules component
分子量130.235
logP1.454
HBA0
HBD0
Matching Lipinski Rules4
Veber rules component
Polar Surface Area (PSA)67.04
Rotatable Bond (RotB)1
Matching Veber Rules2
Quantitative Results
1 of 7Comment (Pharmacological Data)Bioactivities present
ReferenceOdorant or flavoring thiazolyl disulphides
2 of 7Comment (Pharmacological Data)Bioactivities present
ReferenceReactions of Arylmethanethiols with 1,4-Disubstituted 1,3-Butadiynes
3 of 7Comment (Pharmacological Data)Bioactivities present
ReferenceComparison of composition and sensory properties of 80% whey protein and milk serum protein concentrates
4 of 7Comment (Pharmacological Data)Bioactivities present
ReferenceStructure-Odor Correlations in Homologous Series of Mercapto Furans and Mercapto Thiophenes Synthesized by Changing the Structural Motifs of the Key Coffee Odorant Furan-2-ylmethanethiol
5 of 7Comment (Pharmacological Data)Bioactivities present
ReferenceIDEVICE AND METHOD FOR ADMINISTERING AN ACTIVE INGREDIENT
6 of 7Comment (Pharmacological Data)Bioactivities present
ReferenceThe key food odorant receptive range of broadly tuned receptor OR2W1
7 of 7Comment (Pharmacological Data)Bioactivities present
ReferenceIdentification of Potential Electrolyte Additives via Density Functional Theory Analysis
Use Pattern
2-Thienylmethanethiol CAS#: 6258-63-5 is used be intermediates.

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