N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide

C15H21NO2S — CID 71960786

IUPACN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide
SMILESCSCCC(C)(O)CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H21NO2S/c1-15(18,10-11-19-2)12-16-14(17)9-8-13-6-4-3-5-7-13/h3-9,18H,10-12H2,1-2H3,(H,16,17)
InChIKeyQENRTVZVOFRAKU-UHFFFAOYSA-N
MW279.41 g/mol
LogP2.32
Rot. Bonds7

About N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide

N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide (PubChem CID 71960786) has the molecular formula C15H21NO2S and a molecular weight of 279.41 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide
PubChem CID71960786
Molecular FormulaC15H21NO2S
Molecular Weight279.41 g/mol
Exact Mass279.13
IUPAC NameN-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide
SMILESCSCCC(C)(O)CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C15H21NO2S/c1-15(18,10-11-19-2)12-16-14(17)9-8-13-6-4-3-5-7-13/h3-9,18H,10-12H2,1-2H3,(H,16,17)
InChIKeyQENRTVZVOFRAKU-UHFFFAOYSA-N
XLogP2.32
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.41
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2,4-Hexadienamide, N-(2-hydroxy-2-methylpropyl)-6-phenyl-, (E,E)-
CID 6449397
N-[2-(tert-butylthio)ethyl]-3-(4-fluorophenyl)acrylamide
CID 2287752
N1-[2-(tert-butylthio)ethyl]-3-phenylacrylamide
CID 5713908
(E)-N-(2-hydroxybutyl)-3-phenylprop-2-enamide
CID 116242401
(E)-3-phenyl-N-[2-(2-propylsulfanylethylamino)ethyl]prop-2-enamide
CID 134141578
(E)-N-(2-hydroxybutyl)-3-(4-methylphenyl)prop-2-enamide
CID 113492657
(E)-N-[4-[[(E)-3-methylsulfanylprop-2-enoyl]amino]butyl]-3-phenylprop-2-enamide
CID 101844316
(E)-N-[(2S)-1-hydroxy-3-(methylsulfanylmethylsulfinyl)propan-2-yl]-3-phenylprop-2-enamide
CID 73345200
3-(2-fluorophenyl)-N-(2-hydroxy-2-methyl-3-(methylthio)propyl)propanamide
CID 76147803
N-(2-methylsulfanylethyl)-3-phenylprop-2-enamide
CID 73826511
N-[4-(3-methylsulfanylprop-2-enoylamino)butyl]-3-phenylprop-2-enamide
CID 163020878
2-Propenamide, N-(2-(methylthio)ethyl)-3-phenyl-, (E)-
CID 21729211

Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide?
The IUPAC name of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide (CID 71960786) is N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide is CSCCC(C)(O)CNC(=O)C=Cc1ccccc1.
What is the InChIKey of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide?
The InChIKey is QENRTVZVOFRAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2S/c1-15(18,10-11-19-2)12-16-14(17)9-8-13-6-4-3-5-7-13/h3-9,18H,10-12H2,1-2H3,(H,16,17).
What are the key properties of N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide?
N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide has a molecular weight of 279.41 g/mol, XLogP of 2.32, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-hydroxy-2-methyl-4-methylsulfanylbutyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 71960786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).