2-(2H-1,3-Dithiol-2-ylidene)-2H,5H-[1,3]dithiolo[4,5-c]pyrrole structure

3D Mol Similar

2-(2H-1,3-Dithiol-2-ylidene)-2H,5H-[1,3]dithiolo[4,5-c]pyrrole

: Iupac Name：2-(1,3-dithiol-2-ylidene)-5H-[1,3]dithiolo[4,5-c]pyrrole; CAS No.: 753478-52-3; Molecular Weight：243.4; Modify Date.: 2022-10-25 14:39

Request For Quotation

1. Names and Identifiers

: 1.1 Name; 2-(2H-1,3-Dithiol-2-ylidene)-2H,5H-[1,3]dithiolo[4,5-c]pyrrole; 1.2 Synonyms; 2-(1,3-Dithiol-2-ylidene)-5H-1,3-dithiolo[4,5-c]pyrrole 5H-1,3-Dithiolo[4,5-c]pyrrole, 2-(1,3-dithiol-2-ylidene)- CTK2G1071 DTXSID00582992

1.3 CAS No.: 753478-52-3

1.4 CID: 16110877

1.5 Molecular Formula: C8H5NS4 (isomer)

1.6 Inchi: InChI=1S/C8H5NS4/c1-2-11-7(10-1)8-12-5-3-9-4-6(5)13-8/h1-4,9H

1.7 InChIkey: CBNWESANRIYWBW-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CSC(=C2SC3=CNC=C3S2)S1

1.9 Isomers Smiles: C1=CSC(=C2SC3=CNC=C3S2)S1

2. Properties

2.1 PSA: 122.87000

2.1 logP: 3.58890

3. Synthesis Route

753478-52-3Total: 4 Synthesis Route

49675-88-9 2 Suppliers

753478-52-3

Literatures:
Watat, Michele-Laure Lieunang; Duelcks, Thomas; Kemken, Dorit; Azov, Vladimir A. Tetrahedron Letters, 2014 , vol. 55, # 3 p. 741 - 744
Yield: null

153911-38-7

753478-52-3

Literatures:
Watat, Michele-Laure Lieunang; Duelcks, Thomas; Kemken, Dorit; Azov, Vladimir A. Tetrahedron Letters, 2014 , vol. 55, # 3 p. 741 - 744
Yield: null

250687-26-4

753478-52-3

Literatures:
Watat, Michele-Laure Lieunang; Duelcks, Thomas; Kemken, Dorit; Azov, Vladimir A. Tetrahedron Letters, 2014 , vol. 55, # 3 p. 741 - 744
Yield: null

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4. Computational chemical data

Molecular Weight: 243.4g/mol
Molecular Formula: C₈H₅NS₄
Compound Is Canonicalized: True
XLogP3-AA: 2.7
Exact Mass: 242.93048386
Monoisotopic Mass: 242.93048386
Complexity: 262
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 4
Topological Polar Surface Area: 117
Heavy Atom Count: 13
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: AAADcYByAABwAAAAAAAAAAAAAAAAAWJEAAAAAAAAAAAWAAABgAAAHAQQAAAACADFUgSsgZLJkAigABBnRACCgSAxCDAI2bwoRJgIIEBggIEEAAxAAADAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

6. Realated Product Infomation

202126-48-5 5-PROPYL-1,3-DITHIOLO[4,5-D][1,3]DITHIOLE-2-THIONE

202126-51-0 5-HEXYL-1,3-DITHIOLO[4,5-D][1,3]DITHIOLE-2-THIONE

218149-71-4 1,3-Dithiole-4-methanethiol, 2-(1,3-dithiol-2-ylidene)-

87258-18-2 1,3-Dithiole-4,5-dicarboxaldehyde, 2-(4,5-diformyl-1,3-dithiol-2-ylidene)-

488-03-9 6-Amino-1,2-dithiolo[4,3-b]pyrrol-5(4H)-one

1639134-02-3 Benzaldehyde,4,4'-[2-[4,5-bis(4-formylphenyl)-1,3-dithiol-2-ylidene]-1,3-dithiole-4,5-diyl]bis-

1581771-50-7 Pyridine, 4,4'-[2-(4,5-di-4-pyridinyl-1,3-dithiol-2-ylidene)-1,3-dithiole-4,5-diyl]bis-

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