(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide

C17H23NOS — CID 90183192

IUPAC(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)/C(C#Cc1ccccc1)=N/[S@@](=O)C(C)(C)C
InChIInChI=1S/C17H23NOS/c1-16(2,3)15(18-20(19)17(4,5)6)13-12-14-10-8-7-9-11-14/h7-11H,1-6H3/b18-15+/t20-/m0/s1
InChIKeyIGDFGMJGWNAHLJ-POLXVDLBSA-N
MW289.44 g/mol
LogP3.99
Rot. Bonds1

About (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide

(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide (PubChem CID 90183192) has the molecular formula C17H23NOS and a molecular weight of 289.44 g/mol. Its IUPAC name is (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide
PubChem CID90183192
Molecular FormulaC17H23NOS
Molecular Weight289.44 g/mol
Exact Mass289.15
IUPAC Name(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)/C(C#Cc1ccccc1)=N/[S@@](=O)C(C)(C)C
InChIInChI=1S/C17H23NOS/c1-16(2,3)15(18-20(19)17(4,5)6)13-12-14-10-8-7-9-11-14/h7-11H,1-6H3/b18-15+/t20-/m0/s1
InChIKeyIGDFGMJGWNAHLJ-POLXVDLBSA-N
XLogP3.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.44
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(S)-N-(2,2-dimethyl-1-phenylpropylidene)-2-methylpropane-2-sulfinamide
CID 123778184
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914
1,1,1-trifluoro-N-(4-methylphenyl)-4-phenylbut-3-yn-2-imine
CID 24978072
(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide
CID 135077221
S-(2-phenylethynyl) 3-phenylprop-2-ynethioate
CID 102375155
(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate
CID 139091459
N-[1-(4-cyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 72956691
3-(methylsulfinylmethyl)but-3-en-1-ynylbenzene
CID 86044232
2-methylbut-2-ene;2-phenylethynylbenzene
CID 143689109
[4-methyl-3-(2-phenylethynyl)pent-3-en-1-ynyl]benzene
CID 102191460
palladium;bis(3-phenylprop-2-ynoic acid)
CID 139238294

Frequently Asked Questions

What is the IUPAC name of (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide (CID 90183192) is (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)/C(C#Cc1ccccc1)=N/[S@@](=O)C(C)(C)C.
What is the InChIKey of (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is IGDFGMJGWNAHLJ-POLXVDLBSA-N. The full InChI is InChI=1S/C17H23NOS/c1-16(2,3)15(18-20(19)17(4,5)6)13-12-14-10-8-7-9-11-14/h7-11H,1-6H3/b18-15+/t20-/m0/s1.
What are the key properties of (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide?
(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 289.44 g/mol, XLogP of 3.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 90183192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).