Encyclopedia / Pharmaceutical Intermediates / Agrochemical Intermediates

4,5-BIS(METHYLTHIO)-1,3-DITHIOLE-2-THIONE

CAS：49638-64-4
MW:226.403
MF：C5H6S5

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Names and ldentifier
Properties
Msds
Computational chemical data
Realated Product Infomation

1. Names and Identifiers

1.1 Name: 4,5-BIS(METHYLTHIO)-1,3-DITHIOLE-2-THIONE

1.2 Synonyms: 1,3-Dithiole-2-thione, 4,5-bis(methylthio)-; 4,5-bis(methylsulfanyl)-1,3-dithiole-2-thione; 4,5-BIS(METHYLTHIO)-1,3-DITHIOL-2-THIONE; 4,5-BIS(METHYLTHIO)-1,3-DITHIOLE-2-THIONE; 4,5-Bis(methylthio)-2H-1,3-dithiole-2-thione; 4,5-BIS-METHYLSULFANYL-(1,3)DITHIOLE-2-THIONE; Bismethylthiodithiolethione; RARECHEM AR PA 0057;

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1.3 CAS No.: 49638-64-4

1.4 CID: 362959

1.5 Molecular Formula: C5H6S5

1.6 Inchi: InChI=1S/C5H6S5/c1-7-3-4(8-2)10-5(6)9-3/h1-2H3

1.7 InChkey: HOFVXSUZSDYZSA-UHFFFAOYSA-N

1.8 Canonical Smiles: CSC1=C(SC(=S)S1)SC

1.9 Isomers Smiles: CSC1=C(SC(=S)S1)SC

2. Properties

2.1 Appearance: Light orange to Yellow to Green powder to crystal

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

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4. Synthesis Route

49638-64-4Total: 13 Synthesis Route

74-88-4

49638-64-4 11 Suppliers

75-15-0 112 Suppliers

49638-64-4 11 Suppliers

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5. Precursor and Product

precursor:

68-12-2

74-83-9

98-88-4

77-78-1

74962-32-6

75-15-0

product:

61485-46-9

118148-28-0

130689-32-6

867152-68-9

145241-86-7

114391-59-2

26314-39-6

98449-89-9

51501-77-0

6. Computed Properties

Molecular Weight：226.403g/mol
Molecular Formula：C₅H₆S₅
Compound Is Canonicalized：True
Exact Mass：3.4
XLogP3-AA：225.90730606
Monoisotopic Mass：225.90730606
Complexity：165
Rotatable Bond Count：2
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：5
Topological Polar Surface Area：133
Heavy Atom Count：：10
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：0
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1
CACTVS Substructure Key Fingerprint：AAADcYBgAABwAAAAAAAAAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAGAQAAAAAAAAAQACCAAAAAAiEAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==