N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide

C14H19NO2S — CID 71960789

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide
SMILESCSCC(C)(O)CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C14H19NO2S/c1-14(17,11-18-2)10-15-13(16)9-8-12-6-4-3-5-7-12/h3-9,17H,10-11H2,1-2H3,(H,15,16)
InChIKeyHQRPXTURXVMFLG-UHFFFAOYSA-N
MW265.38 g/mol
LogP1.93
Rot. Bonds6

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide (PubChem CID 71960789) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide
PubChem CID71960789
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide
SMILESCSCC(C)(O)CNC(=O)C=Cc1ccccc1
InChIInChI=1S/C14H19NO2S/c1-14(17,11-18-2)10-15-13(16)9-8-12-6-4-3-5-7-12/h3-9,17H,10-11H2,1-2H3,(H,15,16)
InChIKeyHQRPXTURXVMFLG-UHFFFAOYSA-N
XLogP1.93
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 51.93
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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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide (CID 71960789) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide is CSCC(C)(O)CNC(=O)C=Cc1ccccc1.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide?
The InChIKey is HQRPXTURXVMFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-14(17,11-18-2)10-15-13(16)9-8-12-6-4-3-5-7-12/h3-9,17H,10-11H2,1-2H3,(H,15,16).
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-3-phenylprop-2-enamide has a molecular weight of 265.38 g/mol, XLogP of 1.93, 6 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-3-methylsulfanylpropyl)-3-phenylprop-2-enamide is sourced from PubChem (CID 71960789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).