lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane

C50H75Br2LiN2O6S2 — CID 159590394

IUPAClithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane
SMILESC=C(OCC)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2.C=[C-]OCC.CC[C@@H]1C[C@]2(CC[C@H]1OC)Cc1ccc(Br)cc1C2=N[S@](=O)C(C)(C)C.[Li+]
InChIInChI=1S/C25H38BrNO3S.C21H30BrNO2S.C4H7O.Li/c1-8-18-15-24(13-12-22(18)29-7)16-19-10-11-20(26)14-21(19)25(24,17(3)30-9-2)27-31(28)23(4,5)6;1-6-14-12-21(10-9-18(14)25-5)13-15-7-8-16(22)11-17(15)19(21)23-26(24)20(2,3)4;1-3-5-4-2;/h10-11,14,18,22,27H,3,8-9,12-13,15-16H2,1-2,4-7H3;7-8,11,14,18H,6,9-10,12-13H2,1-5H3;1,4H2,2H3;/q;;-1;+1/t18-,22-,24-,25+,31+;14-,18-,21-,26-;;/m11../s1
InChIKeyLZBUHZAMDNQONF-SRSZMVKWSA-N
MW1031.04 g/mol
LogP9.46
Rot. Bonds12

About lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane

lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane (PubChem CID 159590394) has the molecular formula C50H75Br2LiN2O6S2 and a molecular weight of 1031.04 g/mol. Its IUPAC name is lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane.

Molecular Properties

Compound Namelithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane
PubChem CID159590394
Molecular FormulaC50H75Br2LiN2O6S2
Molecular Weight1031.04 g/mol
Exact Mass1028.36
IUPAC Namelithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane
SMILESC=C(OCC)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2.C=[C-]OCC.CC[C@@H]1C[C@]2(CC[C@H]1OC)Cc1ccc(Br)cc1C2=N[S@](=O)C(C)(C)C.[Li+]
InChIInChI=1S/C25H38BrNO3S.C21H30BrNO2S.C4H7O.Li/c1-8-18-15-24(13-12-22(18)29-7)16-19-10-11-20(26)14-21(19)25(24,17(3)30-9-2)27-31(28)23(4,5)6;1-6-14-12-21(10-9-18(14)25-5)13-15-7-8-16(22)11-17(15)19(21)23-26(24)20(2,3)4;1-3-5-4-2;/h10-11,14,18,22,27H,3,8-9,12-13,15-16H2,1-2,4-7H3;7-8,11,14,18H,6,9-10,12-13H2,1-5H3;1,4H2,2H3;/q;;-1;+1/t18-,22-,24-,25+,31+;14-,18-,21-,26-;;/m11../s1
InChIKeyLZBUHZAMDNQONF-SRSZMVKWSA-N
XLogP9.46
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001031.04
LogP ≤ 59.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane with MolForge

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Related Compounds

ethyl (1R,2S,3'S,4'S)-1-amino-6-bromo-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2S,3'S,4'S)-6-bromo-1-[[(S)-tert-butylsulfinyl]amino]-4'-methoxy-3'-methylspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;dihydrochloride
CID 159993916
6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one
CID 78160893
ethyl (1R,2R,3'R,4'R)-1-amino-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate;ethyl (1R,2R,3'R,4'R)-1-amino-3'-ethyl-6-isocyano-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-carboxylate
CID 161400347
N-(6-bromo-1-ethenyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl)-2-methylpropane-2-sulfinamide
CID 131741307
(3'S,4'S)-6-bromo-3'-ethyl-4'-hydroxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(3'S,4'S)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-one;(2'S)-6-bromo-2'-ethylspiro[3H-indene-2,4'-cyclohexane]-1,1'-dione;methanol
CID 159438283
N-(6''-Bromodispiro[1,3-dioxolane-2,1'-cyclohexane-4',2''-inden]-1''(3'' H)-ylidene)-2-methylpropane-2-sulfinamide
CID 67979386
ethyl 2-[(1R)-6-bromo-1-(tert-butylsulfinylamino)-2,3-dihydroinden-1-yl]-2,2-difluoroacetate
CID 71059492
N-[6-(cyclobutylmethoxy)-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide
CID 67979377
N-(6-bromo-4-ethylspiro[3H-chromene-2,1'-cyclohexane]-4-yl)-2-methylpropane-2-sulfinamide;N-(6-bromospiro[3H-chromene-2,1'-cyclohexane]-4-ylidene)-2-methylpropane-2-sulfinamide;carbon dioxide;methyl acetate
CID 162197937
ethyl (2S,3'S,4'S)-6-bromo-4'-methoxy-3'-methylspiro[1,3-dihydroindene-2,1'-cyclohexane]-1-carboxylate
CID 90005052
(5-bromo-2',3-dioxospiro[1H-indene-2,5'-cyclohexane]-1'-yl) acetate
CID 123230128
(R)-N-(6-bromo-2,3-dihydroinden-1-ylidene)-2-methylpropane-2-sulfinamide
CID 71078736

Frequently Asked Questions

What is the IUPAC name of lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane?
The IUPAC name of lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane (CID 159590394) is lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane.
What is the SMILES notation for lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane?
The canonical SMILES for lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane is C=C(OCC)[C@]1(N[S@@](=O)C(C)(C)C)c2cc(Br)ccc2C[C@]12CC[C@@H](OC)[C@H](CC)C2.C=[C-]OCC.CC[C@@H]1C[C@]2(CC[C@H]1OC)Cc1ccc(Br)cc1C2=N[S@](=O)C(C)(C)C.[Li+].
What is the InChIKey of lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane?
The InChIKey is LZBUHZAMDNQONF-SRSZMVKWSA-N. The full InChI is InChI=1S/C25H38BrNO3S.C21H30BrNO2S.C4H7O.Li/c1-8-18-15-24(13-12-22(18)29-7)16-19-10-11-20(26)14-21(19)25(24,17(3)30-9-2)27-31(28)23(4,5)6;1-6-14-12-21(10-9-18(14)25-5)13-15-7-8-16(22)11-17(15)19(21)23-26(24)20(2,3)4;1-3-5-4-2;/h10-11,14,18,22,27H,3,8-9,12-13,15-16H2,1-2,4-7H3;7-8,11,14,18H,6,9-10,12-13H2,1-5H3;1,4H2,2H3;/q;;-1;+1/t18-,22-,24-,25+,31+;14-,18-,21-,26-;;/m11../s1.
What are the key properties of lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane?
lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane has a molecular weight of 1031.04 g/mol, XLogP of 9.46, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;(S)-N-[(1R,2R,3'R,4'R)-6-bromo-1-(1-ethoxyethenyl)-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-yl]-2-methylpropane-2-sulfinamide;(R)-N-[(2R,3'R,4'R)-6-bromo-3'-ethyl-4'-methoxyspiro[3H-indene-2,1'-cyclohexane]-1-ylidene]-2-methylpropane-2-sulfinamide;ethenoxyethane is sourced from PubChem (CID 159590394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).