5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one

C14H21NOS — CID 115236700

IUPAC5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
SMILESCSc1ccc(CCNCCCC(C)=O)cc1
InChIInChI=1S/C14H21NOS/c1-12(16)4-3-10-15-11-9-13-5-7-14(17-2)8-6-13/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyOVIONUSRFSSUQU-UHFFFAOYSA-N
MW251.40 g/mol
LogP2.91
Rot. Bonds8

About 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one

5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one (PubChem CID 115236700) has the molecular formula C14H21NOS and a molecular weight of 251.40 g/mol. Its IUPAC name is 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one.

Molecular Properties

Compound Name5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
PubChem CID115236700
Molecular FormulaC14H21NOS
Molecular Weight251.40 g/mol
Exact Mass251.13
IUPAC Name5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one
SMILESCSc1ccc(CCNCCCC(C)=O)cc1
InChIInChI=1S/C14H21NOS/c1-12(16)4-3-10-15-11-9-13-5-7-14(17-2)8-6-13/h5-8,15H,3-4,9-11H2,1-2H3
InChIKeyOVIONUSRFSSUQU-UHFFFAOYSA-N
XLogP2.91
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.40
LogP ≤ 52.91
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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Related Compounds

N-methyl-N'-[2-(4-methylsulfanylphenyl)ethyl]butane-1,4-diamine
CID 115202135
N-[2-(4-methylsulfanylphenyl)ethyl]propan-1-amine
CID 64866405
N-ethyl-N'-[2-(4-methylsulfanylphenyl)ethyl]ethane-1,2-diamine
CID 115206026
2-methyl-1-[2-(4-methylsulfanylphenyl)ethylamino]propan-2-ol
CID 98015373
[2-(4-methylsulfanylphenyl)ethylamino]methanethiol
CID 115228282
N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 110790560
1-methyl-3-[2-(4-methylsulfanylphenyl)ethyl]urea
CID 115169381
3-(methylamino)-N-[2-(4-methylsulfanylphenyl)ethyl]propanamide
CID 115153341
N-hydroxy-3-(4-methylsulfanylphenyl)propanamide
CID 59191041
N-benzyl-2-(4-methylsulfanylphenyl)ethanamine
CID 102197359
5-(4-methylsulfanylphenoxy)pentan-2-one
CID 63648202
4-(2-pyridin-4-ylethylamino)butan-2-one
CID 115235981

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one?
The IUPAC name of 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one (CID 115236700) is 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one.
What is the SMILES notation for 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one?
The canonical SMILES for 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one is CSc1ccc(CCNCCCC(C)=O)cc1.
What is the InChIKey of 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one?
The InChIKey is OVIONUSRFSSUQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NOS/c1-12(16)4-3-10-15-11-9-13-5-7-14(17-2)8-6-13/h5-8,15H,3-4,9-11H2,1-2H3.
What are the key properties of 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one?
5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one has a molecular weight of 251.40 g/mol, XLogP of 2.91, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-(4-methylsulfanylphenyl)ethylamino]pentan-2-one is sourced from PubChem (CID 115236700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).