(NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide

C14H20ClNOS — CID 46188495

IUPAC(NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C(\CCCCl)c1ccccc1
InChIInChI=1S/C14H20ClNOS/c1-14(2,3)18(17)16-13(10-7-11-15)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3/b16-13+/t18-/m0/s1
InChIKeyWQPMNYCWWRCVAJ-QCUIPMNBSA-N
MW285.84 g/mol
LogP3.96
Rot. Bonds5

About (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide

(NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide (PubChem CID 46188495) has the molecular formula C14H20ClNOS and a molecular weight of 285.84 g/mol. Its IUPAC name is (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide
PubChem CID46188495
Molecular FormulaC14H20ClNOS
Molecular Weight285.84 g/mol
Exact Mass285.10
IUPAC Name(NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C(\CCCCl)c1ccccc1
InChIInChI=1S/C14H20ClNOS/c1-14(2,3)18(17)16-13(10-7-11-15)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3/b16-13+/t18-/m0/s1
InChIKeyWQPMNYCWWRCVAJ-QCUIPMNBSA-N
XLogP3.96
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.84
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

(NE,S)-N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 46188500
(NE,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802
2-Chloro-1-phenylethanone oxime
CID 3537764
(NE,R)-N-[1-(4-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 135083708
(NE,R)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 10900242
(NE,S)-2-methyl-N-(1-phenylethylidene)propane-2-sulfinamide
CID 11492289
(NE,S)-N-[1-(4-bromophenyl)-4-chlorobutylidene]-2-methylpropane-2-sulfinamide
CID 46188321
(NE,S)-N-[4-chloro-1-(4-methylphenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 46188496
(E)-N-(1-(2-Fluorophenyl)ethylidene)-2-methylpropane-2-sulfinamide
CID 58082908
(NE,R)-N-[1-(2-fluoro-5-methylphenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 58377105
(NE)-N-[1-(2-fluorophenyl)propylidene]-2-methylpropane-2-sulfinamide
CID 58563160
N-[4-chloro-1-(4-fluorophenyl)butylidene]-2-methylpropane-2-sulfinamide
CID 75167331

Frequently Asked Questions

What is the IUPAC name of (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide?
The IUPAC name of (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide (CID 46188495) is (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide?
The canonical SMILES for (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C(\CCCCl)c1ccccc1.
What is the InChIKey of (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide?
The InChIKey is WQPMNYCWWRCVAJ-QCUIPMNBSA-N. The full InChI is InChI=1S/C14H20ClNOS/c1-14(2,3)18(17)16-13(10-7-11-15)12-8-5-4-6-9-12/h4-6,8-9H,7,10-11H2,1-3H3/b16-13+/t18-/m0/s1.
What are the key properties of (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide?
(NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide has a molecular weight of 285.84 g/mol, XLogP of 3.96, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (NE,S)-N-(4-chloro-1-phenylbutylidene)-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 46188495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).