tag:blogger.com,1999:blog-17889588.post6813539600107651972..comments2024-03-13T07:14:55.283+01:00Comments on chem-bla-ics: How should we draw that sulfur anyway?Egon Willighagenhttp://www.blogger.com/profile/07470952136305035540noreply@blogger.comBlogger4125tag:blogger.com,1999:blog-17889588.post-47429307394594693362011-09-09T15:20:01.923+02:002011-09-09T15:20:01.923+02:00experimental data about chiral lambda 4 sulfanyl d...experimental data about chiral lambda 4 sulfanyl derivatives could be found here DOI: 10.1021/jo052539r<br />the main problem is imho, that stereo centers with a coordination sphere other than 4 are not easy to handle / draw properly (and of course, lone pairs count).<br />it is (mainly) a problem of inorganic chemistry. therefore inchi does not handle these cases properly.<br />iupac also treats higher order stereochemistry poorly.Anonymousnoreply@blogger.comtag:blogger.com,1999:blog-17889588.post-89005411319193037842011-09-07T08:38:27.824+02:002011-09-07T08:38:27.824+02:00Dave, Ferenc, thanx for the details!Dave, Ferenc, thanx for the details!Egon Willighagenhttps://www.blogger.com/profile/07470952136305035540noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-75843495836762155872011-09-07T07:09:34.071+02:002011-09-07T07:09:34.071+02:00The mentioned blog post about how sensitive the In...The mentioned blog post about how sensitive the InChI to small angle changes can be found here: http://blog.mcule.com/2011/08/same-or-different-molecules-what-do-you.htmlFerenchttps://www.blogger.com/profile/14611719481710955902noreply@blogger.comtag:blogger.com,1999:blog-17889588.post-82217044711898780622011-09-06T16:09:33.395+02:002011-09-06T16:09:33.395+02:00Just to clarify, there isn't a actually a diff...Just to clarify, there isn't a actually a difference between the PubChem and ChemSpider records - both records have the same InChI. The actual issue is the representation of the structure in PubChem (and the way that this is processed). The PubChem record displays a mixture of 2D and 3D representation. This never ends well! ;-) Wedged bonds can only be properly interpreted in the context of a plane defined by the rest of the molecule - which is impossible if you have a 3D representation.Dave (Chemlynx)noreply@blogger.com