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dan2097 / opsin

Open Parser for Systematic IUPAC Nomenclature. Chemical name to structure conversion
https://opsin.ch.cam.ac.uk
MIT License
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Unable to figure out the IUPAC name using OPSIN #251

Closed vthimmakondu closed 8 months ago

vthimmakondu commented 8 months ago

Hi, I am trying to figure out the IUPAC name for one of the isomers of C2Li3. Please find the structure in the attachment. I thought that the name should be 1-lithio-2lambda2-lithio-4-lambda2-lithiobicyclo[1.1.0]butane-3-yl. However, OPSIN gives a structure that is of totally different elemental composition (C4Li3H2). How to bring the Li atom inside the butane ring? I am wondering what I am doing wrong here. Any help is appreciated. Thanks in advance. Screenshot 2024-04-02 at 12-32-36 OPSIN Open Parser for Systematic IUPAC Nomenclature IMG_0831

dan2097 commented 8 months ago

I'm not sure whether IUPAC would prefer an inorganic name for this compound, but I can help with an organic name:

1-lithio-2λ2,4λ2-dilithabicyclo[1.1.0]butane-3-yl

litha is the replacement term for lithium: https://iupac.qmul.ac.uk/BlueBook/Papp1.html

vthimmakondu commented 8 months ago

Thank you, Dan. Is it like if the valence matches (1 for lithium) we have to use "lithio" for lithium and otherwise "litha"?

dan2097 commented 8 months ago

Thank you, Dan. Is it like if the valence matches (1 for lithium) we have to use "lithio" for lithium and otherwise "litha"?

No, the distinction is whether a carbon is being replaced (litha) or a hydrogen is being substituted (lithio). Litha is a replacement term, while lithio is a substituent group. Both terms assume lithium is monovalent unless specified otherwise.

vthimmakondu commented 8 months ago

Thank you.