lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide

C32H45LiN2O4S2 — CID 167552989

IUPAClithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=C[C@@H]1CCC=CO1.CC(C)(C)[S@@](=O)N[C@H](c1ccccc1)[C@@H]1CCC=CO1.[Li+].[c-]1ccccc1
InChIInChI=1S/C16H23NO2S.C10H17NO2S.C6H5.Li/c1-16(2,3)20(18)17-15(13-9-5-4-6-10-13)14-11-7-8-12-19-14;1-10(2,3)14(12)11-8-9-6-4-5-7-13-9;1-2-4-6-5-3-1;/h4-6,8-10,12,14-15,17H,7,11H2,1-3H3;5,7-9H,4,6H2,1-3H3;1-5H;/q;;-1;+1/t14-,15+,20+;9-,14+;;/m00../s1
InChIKeyLZRWMGYWZJVOCQ-FHQVYOMZSA-N
MW592.80 g/mol
LogP4.18
Rot. Bonds6

About lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide

lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide (PubChem CID 167552989) has the molecular formula C32H45LiN2O4S2 and a molecular weight of 592.80 g/mol. Its IUPAC name is lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Namelithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide
PubChem CID167552989
Molecular FormulaC32H45LiN2O4S2
Molecular Weight592.80 g/mol
Exact Mass592.30
IUPAC Namelithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@@](=O)N=C[C@@H]1CCC=CO1.CC(C)(C)[S@@](=O)N[C@H](c1ccccc1)[C@@H]1CCC=CO1.[Li+].[c-]1ccccc1
InChIInChI=1S/C16H23NO2S.C10H17NO2S.C6H5.Li/c1-16(2,3)20(18)17-15(13-9-5-4-6-10-13)14-11-7-8-12-19-14;1-10(2,3)14(12)11-8-9-6-4-5-7-13-9;1-2-4-6-5-3-1;/h4-6,8-10,12,14-15,17H,7,11H2,1-3H3;5,7-9H,4,6H2,1-3H3;1-5H;/q;;-1;+1/t14-,15+,20+;9-,14+;;/m00../s1
InChIKeyLZRWMGYWZJVOCQ-FHQVYOMZSA-N
XLogP4.18
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500592.80
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide with MolForge

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Related Compounds

(R)-N-[(1R)-1-[(2S)-3,4-dihydro-2H-pyran-2-yl]ethyl]-2-methylpropane-2-sulfinamide;(2S)-2-propan-2-yl-3,4-dihydro-2H-pyran
CID 167691382
N-[1-(3,4-dihydro-2H-pyran-2-yl)-2-fluoroethyl]-2-methylpropane-2-sulfinamide
CID 166506881
N-[1-(3,4-dihydro-2H-pyran-2-yl)-2-hydroxyethyl]-2-methylpropane-2-sulfinamide
CID 166506814
4-[(tert-butylsulfinylamino)-phenylmethyl]piperidine-1-carboxylic acid
CID 66689672
(R)-2-methyl-N-[(1R)-1-phenyl-3-trimethylsilylprop-2-ynyl]propane-2-sulfinamide
CID 46177997
(R)-2-methyl-N-[(1R)-2-methyl-1-phenylpropyl]propane-2-sulfinamide
CID 15455980
(S)-N-[(R)-(2-bromophenyl)-[(1R)-cyclohex-2-en-1-yl]methyl]-2-methylpropane-2-sulfinamide
CID 71726226
2-methyl-N-(1-phenyl-4-trimethylsilylbut-3-ynyl)propane-2-sulfinamide
CID 102173687
CID 167643128
CID 167643128
N-[(1R)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211942
N-[(1S)-3-chloro-1-phenylprop-2-ynyl]-2-methylpropane-2-sulfinamide
CID 122211943
(R)-2-methyl-N-[(1S)-1-phenylprop-2-ynyl]propane-2-sulfinamide
CID 135086048

Frequently Asked Questions

What is the IUPAC name of lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide (CID 167552989) is lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide is CC(C)(C)[S@@](=O)N=C[C@@H]1CCC=CO1.CC(C)(C)[S@@](=O)N[C@H](c1ccccc1)[C@@H]1CCC=CO1.[Li+].[c-]1ccccc1.
What is the InChIKey of lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide?
The InChIKey is LZRWMGYWZJVOCQ-FHQVYOMZSA-N. The full InChI is InChI=1S/C16H23NO2S.C10H17NO2S.C6H5.Li/c1-16(2,3)20(18)17-15(13-9-5-4-6-10-13)14-11-7-8-12-19-14;1-10(2,3)14(12)11-8-9-6-4-5-7-13-9;1-2-4-6-5-3-1;/h4-6,8-10,12,14-15,17H,7,11H2,1-3H3;5,7-9H,4,6H2,1-3H3;1-5H;/q;;-1;+1/t14-,15+,20+;9-,14+;;/m00../s1.
What are the key properties of lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide?
lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide has a molecular weight of 592.80 g/mol, XLogP of 4.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;benzene;(R)-N-[[(2S)-3,4-dihydro-2H-pyran-2-yl]methylidene]-2-methylpropane-2-sulfinamide;(R)-N-[(R)-[(2S)-3,4-dihydro-2H-pyran-2-yl]-phenylmethyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 167552989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).