lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate

C23H19LiN2O6S2 — CID 158452267

IUPAClithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate
SMILESO.O=C=O.O=C=O.[C-]#[N+]c1c(C)ccc2cc(C)sc12.[C-]#[N+]c1c(C)ccc2ccsc12.[Li+].[OH-]
InChIInChI=1S/C11H9NS.C10H7NS.2CO2.Li.2H2O/c1-7-4-5-9-6-8(2)13-11(9)10(7)12-3;1-7-3-4-8-5-6-12-10(8)9(7)11-2;2*2-1-3;;;/h4-6H,1-2H3;3-6H,1H3;;;;2*1H2/q;;;;+1;;/p-1
InChIKeyBBCYAJSLAJWFSC-UHFFFAOYSA-M
MW490.49 g/mol
LogP2.66
Rot. Bonds

About lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate

lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate (PubChem CID 158452267) has the molecular formula C23H19LiN2O6S2 and a molecular weight of 490.49 g/mol. Its IUPAC name is lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate.

Molecular Properties

Compound Namelithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate
PubChem CID158452267
Molecular FormulaC23H19LiN2O6S2
Molecular Weight490.49 g/mol
Exact Mass490.08
IUPAC Namelithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate
SMILESO.O=C=O.O=C=O.[C-]#[N+]c1c(C)ccc2cc(C)sc12.[C-]#[N+]c1c(C)ccc2ccsc12.[Li+].[OH-]
InChIInChI=1S/C11H9NS.C10H7NS.2CO2.Li.2H2O/c1-7-4-5-9-6-8(2)13-11(9)10(7)12-3;1-7-3-4-8-5-6-12-10(8)9(7)11-2;2*2-1-3;;;/h4-6H,1-2H3;3-6H,1H3;;;;2*1H2/q;;;;+1;;/p-1
InChIKeyBBCYAJSLAJWFSC-UHFFFAOYSA-M
XLogP2.66
TPSA138.50 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate with MolForge

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Launch Full Analysis

Related Compounds

lithium;bis(carbon dioxide);6-fluoro-2,7-dimethyl-1-benzothiophene;6-fluoro-7-methyl-1-benzothiophene;hydroxide;hydrate
CID 159957206
lithium;bis(carbon dioxide);7-fluoro-6-methoxy-1-benzothiophene;7-fluoro-6-methoxy-2-methyl-1-benzothiophene;hydroxide;hydrate
CID 159565022
ethane;2-methylthieno[3,2-g][1]benzothiole
CID 145022999
7-methyl-8,20-dithiahexacyclo[11.11.0.02,10.05,9.014,22.017,21]tetracosa-1(13),2(10),3,5(9),6,11,14(22),15,17(21),18,23-undecaene
CID 58410706
7-methyl-1-benzothiophene-5-carbonitrile
CID 130050617
7-methylthieno[3,2-g][1]benzothiol-2-amine
CID 129228320
7-methyl-1-benzothiophen-5-ol
CID 54126935
7-methyl-1-benzothiophen-5-amine
CID 90308865
2-iodothieno[3,2-g][1]benzothiole
CID 144775471
5-methyl-6-sulfanyl-1-benzothiophene-7-carboxylic acid
CID 131122815
ethane;7-methyl-1-benzothiophene
CID 143012583
sodium;bis(carbon dioxide);2,6-dimethyl-1-benzothiophene;2-methyl-1-benzothiophene;hydroxide
CID 158311681

Frequently Asked Questions

What is the IUPAC name of lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate?
The IUPAC name of lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate (CID 158452267) is lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate.
What is the SMILES notation for lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate?
The canonical SMILES for lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate is O.O=C=O.O=C=O.[C-]#[N+]c1c(C)ccc2cc(C)sc12.[C-]#[N+]c1c(C)ccc2ccsc12.[Li+].[OH-].
What is the InChIKey of lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate?
The InChIKey is BBCYAJSLAJWFSC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H9NS.C10H7NS.2CO2.Li.2H2O/c1-7-4-5-9-6-8(2)13-11(9)10(7)12-3;1-7-3-4-8-5-6-12-10(8)9(7)11-2;2*2-1-3;;;/h4-6H,1-2H3;3-6H,1H3;;;;2*1H2/q;;;;+1;;/p-1.
What are the key properties of lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate?
lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate has a molecular weight of 490.49 g/mol, XLogP of 2.66, 0 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;bis(carbon dioxide);7-isocyano-2,6-dimethyl-1-benzothiophene;7-isocyano-6-methyl-1-benzothiophene;hydroxide;hydrate is sourced from PubChem (CID 158452267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).