[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium

C20H31OS+ — CID 144560329

IUPAC[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium
SMILESCCC[S+](CC)C(C)C(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H31OS/c1-4-15-22(5-2)16(3)20(21)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h11-14,16-17H,4-10,15H2,1-3H3/q+1
InChIKeyCZOIKXXIZZVSTP-UHFFFAOYSA-N
MW319.53 g/mol
LogP5.35
Rot. Bonds7

About [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium

[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium (PubChem CID 144560329) has the molecular formula C20H31OS+ and a molecular weight of 319.53 g/mol. Its IUPAC name is [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium.

Molecular Properties

Compound Name[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium
PubChem CID144560329
Molecular FormulaC20H31OS+
Molecular Weight319.53 g/mol
Exact Mass319.21
IUPAC Name[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium
SMILESCCC[S+](CC)C(C)C(=O)c1ccc(C2CCCCC2)cc1
InChIInChI=1S/C20H31OS/c1-4-15-22(5-2)16(3)20(21)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h11-14,16-17H,4-10,15H2,1-3H3/q+1
InChIKeyCZOIKXXIZZVSTP-UHFFFAOYSA-N
XLogP5.35
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.53
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium 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

1-(4-cyclobutylphenyl)-2-methylbutan-1-one
CID 116505591
1-(4-cycloheptylphenyl)propan-1-one
CID 174630933
1-(4-cyclohexylphenyl)-2-[2-(4-cyclohexylphenyl)-1-hydroxy-2-oxoethoxy]-2-hydroxyethanone
CID 19261549
2-(4-cyclohexylphenyl)-2-oxo-N-propan-2-ylacetamide
CID 94282738
1-(4-cyclohexylphenyl)octan-1-one
CID 63491113
1-(4-cyclobutylphenyl)-2-methoxybutan-1-one
CID 116707134
2-[(4-cyclohexylbenzoyl)amino]propanoic acid
CID 110466195
4-cyclohexyl-N-[2-oxo-2-(propylamino)ethyl]benzamide
CID 18162781
3-(4-cyclohexylphenyl)-4-methylpentanoic acid
CID 52983807
2-[(4-cyclopentylbenzoyl)amino]propanoic acid
CID 110466073
2-bromo-1-(4-cyclohexylphenyl)ethanone
CID 2756899
1-(4-cyclohexylphenyl)-2-methylsulfanylethanone
CID 71165542

Frequently Asked Questions

What is the IUPAC name of [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium?
The IUPAC name of [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium (CID 144560329) is [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium.
What is the SMILES notation for [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium?
The canonical SMILES for [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium is CCC[S+](CC)C(C)C(=O)c1ccc(C2CCCCC2)cc1.
What is the InChIKey of [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium?
The InChIKey is CZOIKXXIZZVSTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31OS/c1-4-15-22(5-2)16(3)20(21)19-13-11-18(12-14-19)17-9-7-6-8-10-17/h11-14,16-17H,4-10,15H2,1-3H3/q+1.
What are the key properties of [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium?
[1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium has a molecular weight of 319.53 g/mol, XLogP of 5.35, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-cyclohexylphenyl)-1-oxopropan-2-yl]-ethyl-propylsulfanium is sourced from PubChem (CID 144560329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).