1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one

C15H23NOS — CID 23329433

IUPAC1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(SC)cc1CCN
InChIInChI=1S/C15H23NOS/c1-3-4-5-6-15(17)14-8-7-13(18-2)11-12(14)9-10-16/h7-8,11H,3-6,9-10,16H2,1-2H3
InChIKeyFOPBHQIFRMVMNG-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.67
Rot. Bonds8

About 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one

1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one (PubChem CID 23329433) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one.

Molecular Properties

Compound Name1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one
PubChem CID23329433
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC Name1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one
SMILESCCCCCC(=O)c1ccc(SC)cc1CCN
InChIInChI=1S/C15H23NOS/c1-3-4-5-6-15(17)14-8-7-13(18-2)11-12(14)9-10-16/h7-8,11H,3-6,9-10,16H2,1-2H3
InChIKeyFOPBHQIFRMVMNG-UHFFFAOYSA-N
XLogP3.67
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one?
The IUPAC name of 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one (CID 23329433) is 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one.
What is the SMILES notation for 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one?
The canonical SMILES for 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one is CCCCCC(=O)c1ccc(SC)cc1CCN.
What is the InChIKey of 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one?
The InChIKey is FOPBHQIFRMVMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-3-4-5-6-15(17)14-8-7-13(18-2)11-12(14)9-10-16/h7-8,11H,3-6,9-10,16H2,1-2H3.
What are the key properties of 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one?
1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one has a molecular weight of 265.42 g/mol, XLogP of 3.67, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-aminoethyl)-4-methylsulfanylphenyl]hexan-1-one is sourced from PubChem (CID 23329433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).