Benzo[b]thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-
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![Benzo[b]thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)- structure](https://file.echemi.com/fileManage/upload/canonicalSmiles/20220811/38b202c5a4fa4a0992568cfde52b30aa.png "Benzo[b]thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-")
Benzo[b]thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-
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CAS No:
63693-26-5
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Formula:
C39H66O2S2
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Chemical Name:
Benzo[b]thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-
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Synonyms:
Benzo[b]thiophene-4,7-dione,6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-;Caldariellaquinone;NSC 301747
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CAS No:
Description
Caldariellaquinone is a 1-benzothiophene that is 1-benzothiophene-4,7-dione bearing additional methylthio and 3,7,11,15,19,23-hexamethyltetracosyl substituents at positions 5 and 6 respectively. Isolated from Caldariella acidophila. It has a role as a metabolite. It is a member of 1-benzothiophenes, an organic sulfide and a member of p-quinones.
Benzo[b]thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)- Basic Attributes
631.1
630.45042369
613256|301747
Computed Properties
Molecular Weight:631.1
XLogP3:16.4
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:24
Exact Mass:630.45042369
Monoisotopic Mass:630.45042369
Topological Polar Surface Area:87.7
Heavy Atom Count:43
Complexity:833
Undefined Atom Stereocenter Count:5
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
Benzo[b]thiophene-4,7-dione, 6-(3,7,11,15,19,23-hexamethyltetracosyl)-5-(methylthio)-
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