(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide

C31H32NOPS — CID 25186191

IUPAC(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(/C=N/[S@@](=O)C(C)(C)C)c1-c1c(C)cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32NOPS/c1-23-14-12-16-25(22-32-35(33)31(3,4)5)29(23)30-24(2)15-13-21-28(30)34(26-17-8-6-9-18-26)27-19-10-7-11-20-27/h6-22H,1-5H3/b32-22+/t35-/m0/s1
InChIKeyMWMUQNYOSDWTHR-BUELQQIUSA-N
MW497.64 g/mol
LogP6.61
Rot. Bonds6

About (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide

(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide (PubChem CID 25186191) has the molecular formula C31H32NOPS and a molecular weight of 497.64 g/mol. Its IUPAC name is (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide
PubChem CID25186191
Molecular FormulaC31H32NOPS
Molecular Weight497.64 g/mol
Exact Mass497.19
IUPAC Name(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide
SMILESCc1cccc(/C=N/[S@@](=O)C(C)(C)C)c1-c1c(C)cccc1P(c1ccccc1)c1ccccc1
InChIInChI=1S/C31H32NOPS/c1-23-14-12-16-25(22-32-35(33)31(3,4)5)29(23)30-24(2)15-13-21-28(30)34(26-17-8-6-9-18-26)27-19-10-7-11-20-27/h6-22H,1-5H3/b32-22+/t35-/m0/s1
InChIKeyMWMUQNYOSDWTHR-BUELQQIUSA-N
XLogP6.61
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.64
LogP ≤ 56.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

Benzaldehyde [S-(triphenylmethyl)thioxime]
CID 9555625
(NE,R)-N-(anthracen-9-ylmethylidene)-2-methylpropane-2-sulfinamide
CID 134838001
(NE,R)-2-methyl-N-(naphthalen-2-ylmethylidene)propane-2-sulfinamide
CID 12996091
(R,E)-2-Methyl-N-(naphthalen-1-ylmethylene)propane-2-sulfinamide
CID 23657050
(NE)-2-methyl-N-(naphthalen-1-ylmethylidene)propane-2-sulfinamide
CID 134999374
(NE,R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 135367580
(R)-N-[[3-[difluoro-(2-methylphenyl)methyl]phenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 135367581
2-methyl-N-[[3-[(E)-2-(2-methyl-3-phenylphenyl)ethenyl]-4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 171932370
(NZ,R)-N-[[2-fluoro-5-(4-fluoro-2-hex-5-enyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide
CID 172282155
(NE,R)-N-[[3-(4-fluoro-2,6-dimethylphenyl)naphthalen-1-yl]methylidene]-2-methylpropane-2-sulfinamide
CID 176788868
(E)-N-diphenylphosphoryl-1-naphthalen-1-ylmethanimine
CID 11382689
(E)-1-[2-[(2,3-dimethylphenyl)methyl]phenyl]-N-[(E)-[2-[(2,3-dimethylphenyl)methyl]phenyl]methylideneamino]methanimine
CID 134887764

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide (CID 25186191) is (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide is Cc1cccc(/C=N/[S@@](=O)C(C)(C)C)c1-c1c(C)cccc1P(c1ccccc1)c1ccccc1.
What is the InChIKey of (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide?
The InChIKey is MWMUQNYOSDWTHR-BUELQQIUSA-N. The full InChI is InChI=1S/C31H32NOPS/c1-23-14-12-16-25(22-32-35(33)31(3,4)5)29(23)30-24(2)15-13-21-28(30)34(26-17-8-6-9-18-26)27-19-10-7-11-20-27/h6-22H,1-5H3/b32-22+/t35-/m0/s1.
What are the key properties of (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide?
(NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide has a molecular weight of 497.64 g/mol, XLogP of 6.61, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-[[2-(2-diphenylphosphanyl-6-methylphenyl)-3-methylphenyl]methylidene]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 25186191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).