1,3,5-Benzenetrithiol

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Product Information

Molecular Formula:
C6H6S3
Molecular Weight:
174.31
Description
1,3,5-Benzenetrithiol has shown various applicability in the biomedical field and can effectively develop therapeutic drugs for various diseases. Known for its powerful antioxidant capabilities, it promises to reduce pain caused by oxidative stress. Furthermore, the special ability of 1,3,5-Benzenetrithiol to chelate heavy metals confers its potential application as an anti-metal poisoning treatment and as a rational adjuvant therapy for specific malignancies.
Synonyms
1,3,5-Trimercaptobenzene
IUPAC Name
benzene-1,3,5-trithiol
Canonical SMILES
C1=C(C=C(C=C1S)S)S
InChI
InChI=1S/C6H6S3/c7-4-1-5(8)3-6(9)2-4/h1-3,7-9H
InChI Key
KXCKKUIJCYNZAE-UHFFFAOYSA-N
Boiling Point
327.6±22.0 °C(Predicted)
Melting Point
60 °C
Purity
>98.0%(GC)
Density
1.369±0.06 g/cm3(Predicted)
Appearance
White to Orange to Green powder to crystal
Storage
0-10°C

Safety Information

Hazards
H302+H312+H332:
Harmful if swallowed.
Harmful in contact with skin.
Harmful if inhaled.
H315:
Causes skin irritation.
H319:
Causes serious eye irritation.
Precautionary Statement
P261:
Avoid breathing dust, fumes, gas, mist, vapours, spray. [As modified by IV ATP].
P264:
Wash thoroughly after handling.
P280:
Wear protective gloves/protective clothing/eye protection/face protection.
P302+P352+P312:
IF ON SKIN:
Wash with plenty of soap and water.
Call a POISON CENTER or doctor/physician if you feel unwell.
P304+P340+P312:
IF INHALED:
Remove person to fresh air and keep comfortable for breathing.
Call a POISON CENTER or doctor/physician if you feel unwell.
P337+P313:
If eye irritation persists:
Get medical advice/attention.

Computed Properties

XLogP3
2.4
Hydrogen Bond Donor Count
3
Hydrogen Bond Acceptor Count
3
Rotatable Bond Count
0
Exact Mass
173.96316371 g/mol
Monoisotopic Mass
173.96316371 g/mol
Topological Polar Surface Area
3Ų
Heavy Atom Count
9
Formal Charge
0
Complexity
63.3
Isotope Atom Count
0
Defined Atom Stereocenter Count
0
Undefined Atom Stereocenter Count
0
Defined Bond Stereocenter Count
0
Undefined Bond Stereocenter Count
0
Covalently-Bonded Unit Count
1
Compound Is Canonicalized
Yes

Patents

Publication Number Title Priority Date
CN-114031744-A Diisocyanate carbomethoxycyclohexane composition, modified composition thereof and preparation method 2021-11-29
CN-113896855-A Preparation method of hyperbranched polythiourethane 2021-11-15
CN-113897128-A Wear-resistant and anti-fouling ultraviolet-curing PVC floor coating 2021-11-15
CN-113980238-A Xylylene diisocyanate composition and preparation method and application thereof 2021-10-27
CN-113801358-A Preparation method of aluminum-plastic composite film based on light click UV curing 2021-10-19
CN-113394460-A Lithium-sulfur battery electrolyte containing benzenetrithiol additive and lithium-sulfur battery 2021-06-24
JP-2021080483-A Complex 2021-03-04
CN-112661930-A Xylylene diisocyanate composition and optical resin 2020-11-27
WO-2022049938-A1 Aqueous resin composition, coating agent, and adhesive 2020-09-01
US-2022056161-A1 Articles comprising crosslinked polymer network comprising thioether crosslinks and process of making and using same 2020-08-21

Literatures

PMID Publication Date Title Journal
22838728 2012-08-20 Bioinspired enhancement of superexchange: from 1,3,5-trihydroxybenzene-bridged to 1,3,5-trimercaptobenzene-bridged trinuclear copper(II) complexes Inorganic chemistry
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