lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide

C24H25LiO5S2 — CID 159432718

IUPAClithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide
SMILESCCOC(=O)[C@@H]1C2CSc3ccccc3C21.O=C(O)[C@@H]1C2CSc3ccccc3C21.[Li+].[OH-]
InChIInChI=1S/C13H14O2S.C11H10O2S.Li.H2O/c1-2-15-13(14)12-9-7-16-10-6-4-3-5-8(10)11(9)12;12-11(13)10-7-5-14-8-4-2-1-3-6(8)9(7)10;;/h3-6,9,11-12H,2,7H2,1H3;1-4,7,9-10H,5H2,(H,12,13);;1H2/q;;+1;/p-1/t9?,11?,12-;7?,9?,10-;;/m11../s1
InChIKeyLRELSZJXUDNUHZ-QVELNYLLSA-M
MW464.53 g/mol
LogP1.72
Rot. Bonds3

About lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide

lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide (PubChem CID 159432718) has the molecular formula C24H25LiO5S2 and a molecular weight of 464.53 g/mol. Its IUPAC name is lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide.

Molecular Properties

Compound Namelithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide
PubChem CID159432718
Molecular FormulaC24H25LiO5S2
Molecular Weight464.53 g/mol
Exact Mass464.13
IUPAC Namelithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide
SMILESCCOC(=O)[C@@H]1C2CSc3ccccc3C21.O=C(O)[C@@H]1C2CSc3ccccc3C21.[Li+].[OH-]
InChIInChI=1S/C13H14O2S.C11H10O2S.Li.H2O/c1-2-15-13(14)12-9-7-16-10-6-4-3-5-8(10)11(9)12;12-11(13)10-7-5-14-8-4-2-1-3-6(8)9(7)10;;/h3-6,9,11-12H,2,7H2,1H3;1-4,7,9-10H,5H2,(H,12,13);;1H2/q;;+1;/p-1/t9?,11?,12-;7?,9?,10-;;/m11../s1
InChIKeyLRELSZJXUDNUHZ-QVELNYLLSA-M
XLogP1.72
TPSA93.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 51.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide with MolForge

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Related Compounds

1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylic acid;ethyl 1a,6b-dihydro-1H-cyclopropa[b][1]benzothiole-1-carboxylate
CID 157220338
ethyl 2-(2,3-dihydro-1-benzothiophen-3-yl)acetate
CID 19081469
ethyl (1aR,7bS)-1,1a,2,7b-tetrahydrocyclopropa[c]chromene-1-carboxylate
CID 67048066
ethyl 2-(2-methylphenyl)-3-phenylcyclopropane-1-carboxylate
CID 77467095
diethyl (1R,2S,3R,4S)-3,4-diphenylcyclobutane-1,2-dicarboxylate
CID 15261796
ethyl 2-methoxy-3-phenylcyclopropane-1-carboxylate
CID 13065907
ethyl 2-(2-bromophenyl)-3-phenylcyclopropane-1-carboxylate
CID 142718704
ethyl 2-amino-3-(2,3-dihydro-1-benzothiophen-3-yl)propanoate
CID 79220875
ethyl 3-[2,3-dihydro-1-benzothiophen-3-ylmethyl(methyl)amino]propanoate
CID 79220753
ethyl 3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 89462859
ethyl (1R,5S)-3-phenyl-3-azabicyclo[3.1.0]hexane-6-carboxylate
CID 153306997
2,3-dihydro-1-benzothiophene-3-carboxylic acid
CID 54594261

Frequently Asked Questions

What is the IUPAC name of lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide?
The IUPAC name of lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide (CID 159432718) is lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide.
What is the SMILES notation for lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide?
The canonical SMILES for lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide is CCOC(=O)[C@@H]1C2CSc3ccccc3C21.O=C(O)[C@@H]1C2CSc3ccccc3C21.[Li+].[OH-].
What is the InChIKey of lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide?
The InChIKey is LRELSZJXUDNUHZ-QVELNYLLSA-M. The full InChI is InChI=1S/C13H14O2S.C11H10O2S.Li.H2O/c1-2-15-13(14)12-9-7-16-10-6-4-3-5-8(10)11(9)12;12-11(13)10-7-5-14-8-4-2-1-3-6(8)9(7)10;;/h3-6,9,11-12H,2,7H2,1H3;1-4,7,9-10H,5H2,(H,12,13);;1H2/q;;+1;/p-1/t9?,11?,12-;7?,9?,10-;;/m11../s1.
What are the key properties of lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide?
lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide has a molecular weight of 464.53 g/mol, XLogP of 1.72, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylic acid;ethyl (1S)-1,1a,2,7b-tetrahydrocyclopropa[c]thiochromene-1-carboxylate;hydroxide is sourced from PubChem (CID 159432718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).