4,5-Bis(benzoylthio)-1,3-dithiole-2-thione - ≥98%(T) , CAS No.68494-08-6

Name: 4,5-Bis(benzoylthio)-1,3-dithiole-2-thione - ≥98%(T) , CAS No.68494-08-6
Brand: Aladdin Scientific
SKU: B152618
Availability: InStock

CAS: 68494-08-6 Cat. No.: B152618 Molecular Weight: 406.57

COA

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4,5-Bis(benzoylthio)-1,3-dithiole-2-thione - ≥98%(T) CAS No(68494-08-6) by Aladdin Scientific

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AVAILABLE TO ORDER

GRADE & PURITY ≥98%(T)

Synonyms

NSC 631302 | 4,5-bis-(Benzoylthio)-1,3-dithiole-2-thione | 4,5-Bis(benzoylthio)-1,3-dithiole-2-thione | 4,5-Di(benzoylthio)-4,5-didehydro-1,3-dithiolane-2-thione | Z56791758 | S-[5-(benzoylthio)-2-thioxo-1,3-dithiol-4-yl]benzenecarbothioate | FT-0765999 |

Storage

Room temperature

Shipped In

Normal

Specifications Names and Identifiers Documentation Advanced Data Taxonomic Classification 3D Structure Associated Targets(Human) Mechanisms of Action Certificates（CoA,COO,BSE/TSE and Analysis Chart) Chemical and Physical Properties Solution Calculators Reviews

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Why this grade

≥98%(T) for sensitive chromatographic and analytical workflows requiring minimal baseline interference.

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Storage & shipping

Room temperature Ships Normal Check lot-specific COA for exact specifications.

📋

Quality documents

SDS, COA, datasheet, and spec sheet available for download. Lot-specific COA accessible via lot number lookup.

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Literature proof

Cited in 0 peer-reviewed publications across chromatography, organic synthesis, and cross-coupling reactions.

Specifications

Synonyms

NSC 631302 | 4, 5-bis-(Benzoylthio)-1, 3-dithiole-2-thione | 4, 5-Bis(benzoylthio)-1, 3-dithiole-2-thione | 4, 5-Di(benzoylthio)-4, 5-didehydro-1, 3-dithiolane-2-thione | Z56791758 | S-[5-(benzoylthio)-2-thioxo-1, 3-dithiol-4-yl]benzenecarbothioate | FT-0765999 |

Specifications & Purity

≥98%(T)

Storage

Room temperature

Shipped In

Normal

Purity

≥98%(T)

Names and Identifiers

Canonical Smiles	C1=CC=C(C=C1)C(=O)SC2=C(SC(=S)S2)SC(=O)C3=CC=CC=C3
IUPAC Name	S-(5-benzoylsulfanyl-2-sulfanylidene-1,3-dithiol-4-yl) benzenecarbothioate
InChIKey	YQZPSSPUVUGQQS-UHFFFAOYSA-N
INCHI	1S/C17H10O2S5/c18-13(11-7-3-1-4-8-11)21-15-16(24-17(20)23-15)22-14(19)12-9-5-2-6-10-12/h1-10H
Isomeric SMILES	C1=CC=C(C=C1)C(=O)SC2=C(SC(=S)S2)SC(=O)C3=CC=CC=C3
Molecular Weight	406.57
Reaxy-Rn	1656870
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=1656870&ln=

Documentation

📋 Safety Data Sheet (SDS)

Comprehensive hazard, handling, storage, and regulatory compliance document.

Download SDS →

✅ Certificate of Analysis (COA)

Lot-specific quality data. Enter your lot number to retrieve the exact COA.

Look up COA →

📊 Datasheet

Quick-reference summary of product specifications and applications.

View datasheet →

🔬 Specification Sheet

Full quality attributes and acceptance criteria for this grade.

View spec sheet →

Advanced Data

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Benzenoids
  - Class Benzene and substituted derivatives
    - Subclass Benzoic acids and derivatives

Kingdom	Organic compounds
Superclass	Benzenoids
Class	Benzene and substituted derivatives
Subclass	Benzoic acids and derivatives
Intermediate Tree Nodes	Not available
Direct Parent	Benzoic acids and derivatives
Alternative Parents	Thiobenzoic acids and derivatives Benzoyl derivatives Aryl thioethers Heteroaromatic compounds 1,3-dithioles Thioesters Carbothioic S-esters Sulfenyl compounds Carboxylic acids and derivatives Organooxygen compounds Organic oxides Hydrocarbon derivatives
Molecular Framework	Aromatic heteromonocyclic compounds
Substituents	Benzoic acid or derivatives - Thiobenzoic acid or derivatives - Aryl thioether - Benzoyl - Heteroaromatic compound - Dithiole - 1,3-dithiole - Thiocarboxylic acid ester - Carbothioic s-ester - Carboxylic acid derivative - Thiocarboxylic acid or derivatives - Organoheterocyclic compound - Sulfenyl compound - Organosulfur compound - Organooxygen compound - Organic oxygen compound - Hydrocarbon derivative - Organic oxide - Aromatic heteromonocyclic compound
Description	This compound belongs to the class of organic compounds known as benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

3D Structure

Associated Targets(Human)

A498 (42825 Activities)

Melt Point(°C)	142 °C
Molecular Weight	406.600 g/mol
XLogP3	6.300
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	6
Exact Mass	405.928 Da
Monoisotopic Mass	405.928 Da
Topological Polar Surface Area	167.000 Å²
Heavy Atom Count	24
Formal Charge	0
Complexity	499.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1