AG001148

132765-35-6 | Propanenitrile, 3,3'-[(2-thioxo-1,3-dithiole-4,5-diyl)bis(thio)]bis-

AG001148

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CAS Number	132765-35-6
Catalog Number	AG001148(AGN-PC-0KLN5N)
Chemical Name	Propanenitrile, 3,3'-[(2-thioxo-1,3-dithiole-4,5-diyl)bis(thio)]bis-
IUPAC Name	3-[[5-(2-cyanoethylsulfanyl)-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]propanenitrile
InChI	InChI=1S/C9H8N2S5/c10-3-1-5-13-7-8(14-6-2-4-11)16-9(12)15-7/h1-2,5-6H2
InChI Key	DRMGXZWMQXEMKB-UHFFFAOYSA-N
MDL Number	MFCD01096160
Molecular Formula	C9H8N2S5
Molecular Weight	304.4982
SMILES	S=C1SC(SCCC#N)=C(SCCC#N)S1
Synonyms	132765-35-6, 4,5-Bis(2-cyanoethylthio)-1,3-dithiole-2-thione, 4,5-BIS(2-CYANOETHYLTHIO)-1,3-DITHIOL-2-THIONE, 4,5-BIS(2'-CYANOETHYLTHIO)-1,3-DITHIOLE-2-THIONE, ACMC-209bpz, AC1MDX5Q, ChemDiv1_019558, SCHEMBL2559443, CTK4B8108, HMS642I22, DTXSID30384744, ZINC2572919, ANW-19461, CCG-50870, MFCD01096160, AKOS015836385, MCULE-2303470805, BAS 00733108, TR-004472, ST50974578, SR-01000640211-1, BRD-K51795387-001-01-9, 4,5-bis(2-cyanoethylsulfanyl)-1,3-di-thiole-2-thione, 3,3'-(2-thioxo-1,3-dithiole-4,5-diyl)bis(sulfanediyl)dipropanenitrile, 3-[5-(2-cyanoethylthio)-2-thioxo-1,3-dithiolen-4-ylthio]propanenitrile, Propanenitrile, 3,3'-[(2-thioxo-1,3-dithiole-4,5-diyl)bis(thio)]bis-, 2-({5-[(3-nitrilopropyl)sulfanyl]-2-thioxo-1,3-dithiol-4-yl}sulfanyl)ethyl cyanide, 3,3'-[(2-Sulfanylidene-2H-1,3-dithiole-4,5-diyl)disulfanediyl]dipropanenitrile, 3-({5-[(2-cyanoethyl)sulfanyl]-2-sulfanylidene-2H-1,3-dithiol-4-yl}sulfanyl)propanenitrile, 3-[[5-(2-cyanoethylsulfanyl)-2-sulfanylidene-1,3-dithiol-4-yl]sulfanyl]propanenitrile, 3-[5-(2-Cyano-ethylsulfanyl)-2-thioxo-[1,3]dithiol-4-ylsulfanyl]-propionitrile, ZINC02572919, CID2818208, B2228,

Complexity	361
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Exact Mass	303.929g/mol
Formal Charge	0
Heavy Atom Count	16
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	0
Isotope Atom Count	0
Molecular Weight	304.477g/mol
Monoisotopic Mass	303.929g/mol
Rotatable Bond Count	6
Topological Polar Surface Area	181A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	2.8

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class	6.1
Hazard statements	H301+H311+H331-H315-H319
Packing Group	Ⅲ
Precautionary statements	P261-P280-P301+P310+P330-P302+P352+P312+P361+P364-P304+P340+P311-P305+P351+P338+P337+P313
UN Code	UN 2811

Certificate of Analysis

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