(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide

C12H17NOS — CID 11492289

IUPAC(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C12H17NOS/c1-10(11-8-6-5-7-9-11)13-15(14)12(2,3)4/h5-9H,1-4H3/b13-10+/t15-/m0/s1
InChIKeyZLLYZGSBXIAKFQ-VOMSXAGXSA-N
MW223.34 g/mol
LogP2.96
Rot. Bonds2

About (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide

(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide (PubChem CID 11492289) has the molecular formula C12H17NOS and a molecular weight of 223.34 g/mol. Its IUPAC name is (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
PubChem CID11492289
Molecular FormulaC12H17NOS
Molecular Weight223.34 g/mol
Exact Mass223.10
IUPAC Name(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
SMILESC/C(=N\[S@@](=O)C(C)(C)C)c1ccccc1
InChIInChI=1S/C12H17NOS/c1-10(11-8-6-5-7-9-11)13-15(14)12(2,3)4/h5-9H,1-4H3/b13-10+/t15-/m0/s1
InChIKeyZLLYZGSBXIAKFQ-VOMSXAGXSA-N
XLogP2.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.34
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 129382914
(S)-N-[1-(3-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 131748352
(NE,R)-2-methyl-N-(1-pyridin-3-ylethylidene)propane-2-sulfinamide
CID 53247809
(S)-N-(2,2-dimethyl-1-phenylpropylidene)-2-methylpropane-2-sulfinamide
CID 123778184
N-[1-(4-cyanophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 72956691
N-[1-(3,5-dichlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 142732732
(NE,S)-N-[1-(3,5-dichlorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 118110610
(NE,R)-N-[1-[3-(1,1-difluoro-2-hydroxyethyl)phenyl]ethylidene]-2-methylpropane-2-sulfinamide
CID 153283559
(NE,R)-N-[(3S)-3-hydroxy-4,4-dimethyl-1-phenylpentylidene]-2-methylpropane-2-sulfinamide
CID 135077221
(NZ,R)-N-[(2-bromophenyl)-phenylmethylidene]-2-methylpropane-2-sulfinamide;hydrate
CID 139091459
(NZ,R)-N-[1-(2,3-difluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 90373303
(NZ,S)-N-(4,4-dimethyl-1-phenylpent-1-yn-3-ylidene)-2-methylpropane-2-sulfinamide
CID 90183192

Frequently Asked Questions

What is the IUPAC name of (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide?
The IUPAC name of (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide (CID 11492289) is (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide.
What is the SMILES notation for (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide?
The canonical SMILES for (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide is C/C(=N\[S@@](=O)C(C)(C)C)c1ccccc1.
What is the InChIKey of (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide?
The InChIKey is ZLLYZGSBXIAKFQ-VOMSXAGXSA-N. The full InChI is InChI=1S/C12H17NOS/c1-10(11-8-6-5-7-9-11)13-15(14)12(2,3)4/h5-9H,1-4H3/b13-10+/t15-/m0/s1.
What are the key properties of (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide?
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide has a molecular weight of 223.34 g/mol, XLogP of 2.96, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide is sourced from PubChem (CID 11492289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).