(NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide

C13H17NOS — CID 11310897

IUPAC(NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/C=C/c1ccccc1
InChIInChI=1S/C13H17NOS/c1-13(2,3)16(15)14-11-7-10-12-8-5-4-6-9-12/h4-11H,1-3H3/b10-7+,14-11+/t16-/m0/s1
InChIKeyGAJYCTBPVPIASS-UTHPALBASA-N
MW235.35 g/mol
LogP3.23
Rot. Bonds3

About (NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide

(NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide (PubChem CID 11310897) has the molecular formula C13H17NOS and a molecular weight of 235.35 g/mol. Its IUPAC name is (NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide.

Molecular Properties

Compound Name(NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide
PubChem CID11310897
Molecular FormulaC13H17NOS
Molecular Weight235.35 g/mol
Exact Mass235.10
IUPAC Name(NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide
SMILESCC(C)(C)[S@](=O)/N=C/C=C/c1ccccc1
InChIInChI=1S/C13H17NOS/c1-13(2,3)16(15)14-11-7-10-12-8-5-4-6-9-12/h4-11H,1-3H3/b10-7+,14-11+/t16-/m0/s1
InChIKeyGAJYCTBPVPIASS-UTHPALBASA-N
XLogP3.23
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.35
LogP ≤ 53.23
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

[N(E),S(S)]-N-phenylmethyleneperfluorobutanesulfinamide
CID 138395047
[N(E),S(S)]-N-(4-methylphenyl)methyleneperfluorobutanesulfinamide
CID 138395048
[N(E),S(S)]-N-(3-Fluorophenyl)methyleneperfluorobutanesulfinamide
CID 138395053
[N(E),S(S)]-N-(2-Fluorophenyl)methyleneperfluorobutanesulfinamide
CID 138395054
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(4-methylphenyl)methylidene]butane-1-sulfinamide
CID 125477219
(S)-N-benzylidene-1,1,2,2,3,3,4,4,4-nonafluorobutane-1-sulfinamide
CID 125477285
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(2-fluorophenyl)methylidene]butane-1-sulfinamide
CID 125477428
(S)-1,1,2,2,3,3,4,4,4-nonafluoro-N-[(3-fluorophenyl)methylidene]butane-1-sulfinamide
CID 125477454
(NE,R)-2-methyl-N-[[4-(trifluoromethyl)phenyl]methylidene]propane-2-sulfinamide
CID 11208178
(NE)-N-[(4-fluorophenyl)methylidene]-2-methylpropane-2-sulfinamide
CID 17748530
(S)-N-benzylidene-2-methylpropane-2-sulfinamide
CID 68520932
(NE,R)-N-[1-(2-fluorophenyl)ethylidene]-2-methylpropane-2-sulfinamide
CID 87126802

Frequently Asked Questions

What is the IUPAC name of (NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide?
The IUPAC name of (NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide (CID 11310897) is (NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide.
What is the SMILES notation for (NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide?
The canonical SMILES for (NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide is CC(C)(C)[S@](=O)/N=C/C=C/c1ccccc1.
What is the InChIKey of (NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide?
The InChIKey is GAJYCTBPVPIASS-UTHPALBASA-N. The full InChI is InChI=1S/C13H17NOS/c1-13(2,3)16(15)14-11-7-10-12-8-5-4-6-9-12/h4-11H,1-3H3/b10-7+,14-11+/t16-/m0/s1.
What are the key properties of (NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide?
(NE,S)-2-methyl-N-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide has a molecular weight of 235.35 g/mol, XLogP of 3.23, 3 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-[(E)-3-phenylprop-2-enylidene]propane-2-sulfinamide is sourced from PubChem (CID 11310897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).