4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one

C15H23NO2S — CID 167181303

IUPAC4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one
SMILESCSNCCOc1cccc(CCC(=O)C(C)C)c1
InChIInChI=1S/C15H23NO2S/c1-12(2)15(17)8-7-13-5-4-6-14(11-13)18-10-9-16-19-3/h4-6,11-12,16H,7-10H2,1-3H3
InChIKeyXKAPFVQPKHYKTP-UHFFFAOYSA-N
MW281.42 g/mol
LogP3.09
Rot. Bonds9

About 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one

4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one (PubChem CID 167181303) has the molecular formula C15H23NO2S and a molecular weight of 281.42 g/mol. Its IUPAC name is 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one.

Molecular Properties

Compound Name4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one
PubChem CID167181303
Molecular FormulaC15H23NO2S
Molecular Weight281.42 g/mol
Exact Mass281.14
IUPAC Name4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one
SMILESCSNCCOc1cccc(CCC(=O)C(C)C)c1
InChIInChI=1S/C15H23NO2S/c1-12(2)15(17)8-7-13-5-4-6-14(11-13)18-10-9-16-19-3/h4-6,11-12,16H,7-10H2,1-3H3
InChIKeyXKAPFVQPKHYKTP-UHFFFAOYSA-N
XLogP3.09
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.42
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-[3-[2-(propan-2-ylamino)ethoxy]phenyl]pentan-3-one
CID 126654778
ethane;1-(3-methoxyphenyl)-4-methylpentan-3-one
CID 142910057
1-[3-[2-(methylsulfanylamino)ethoxy]phenoxy]butan-2-one
CID 155321939
ethene;2-methyl-8-(3-propoxyphenyl)octan-3-one
CID 155707588
ethane;4-[3-[2-(phosphanylamino)ethoxy]phenyl]butan-2-one
CID 142368969
3,3-dimethyl-5-[2-[3-(4-methyl-3-oxopentyl)phenoxy]ethylamino]-1-[2-[3-(propan-2-ylamino)phenoxy]ethoxy]hexan-2-one
CID 146607013
4-[3-[2-(ethylamino)ethoxy]phenyl]butan-2-one;molecular hydrogen
CID 142365474
1-(3-bromophenyl)-4-methylpentan-3-one
CID 43175847
1-[3-[2-(ethylamino)ethoxy]-5-fluorophenyl]-4-methylpentan-3-one
CID 126671921
1-(3-tert-butylphenoxy)-4-methylpentan-3-one
CID 39351110
ethane;4-[3-(2-methylpropoxy)phenyl]butan-2-one
CID 176935151
[2-oxo-2-[3-(3-propylphenoxy)propylamino]ethyl] acetate
CID 71072933

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one?
The IUPAC name of 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one (CID 167181303) is 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one.
What is the SMILES notation for 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one?
The canonical SMILES for 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one is CSNCCOc1cccc(CCC(=O)C(C)C)c1.
What is the InChIKey of 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one?
The InChIKey is XKAPFVQPKHYKTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NO2S/c1-12(2)15(17)8-7-13-5-4-6-14(11-13)18-10-9-16-19-3/h4-6,11-12,16H,7-10H2,1-3H3.
What are the key properties of 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one?
4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one has a molecular weight of 281.42 g/mol, XLogP of 3.09, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[3-[2-(methylsulfanylamino)ethoxy]phenyl]pentan-3-one is sourced from PubChem (CID 167181303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).