N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide

C15H23NO2S — CID 71787180

IUPACN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide
SMILESCSCC(C)(O)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(18,12-19-2)11-16-14(17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,18H,6,9-12H2,1-2H3,(H,16,17)
InChIKeyQSJNKFWJCAHENX-UHFFFAOYSA-N
MW281.42 g/mol
LogP2.24
Rot. Bonds8

About N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide

N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide (PubChem CID 71787180) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide.

Molecular Properties

Compound NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide
PubChem CID71787180
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC NameN-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide
SMILESCSCC(C)(O)CNC(=O)CCCc1ccccc1
InChIInChI=1S/C15H23NO2S/c1-15(18,12-19-2)11-16-14(17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,18H,6,9-12H2,1-2H3,(H,16,17)
InChIKeyQSJNKFWJCAHENX-UHFFFAOYSA-N
XLogP2.24
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide?
The IUPAC name of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide (CID 71787180) is N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide.
What is the SMILES notation for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide?
The canonical SMILES for N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide is CSCC(C)(O)CNC(=O)CCCc1ccccc1.
What is the InChIKey of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide?
The InChIKey is QSJNKFWJCAHENX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-15(18,12-19-2)11-16-14(17)10-6-9-13-7-4-3-5-8-13/h3-5,7-8,18H,6,9-12H2,1-2H3,(H,16,17).
What are the key properties of N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide?
N-(2-hydroxy-2-methyl-3-methylsulfanylpropyl)-4-phenylbutanamide has a molecular weight of 281.42 g/mol, XLogP of 2.24, 8 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)-4-phenylbutanamide is sourced from PubChem (CID 71787180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).