1-(3-propylphenyl)-2-propylsulfanylethanone

C14H20OS — CID 116543248

IUPAC1-(3-propylphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cccc(CCC)c1
InChIInChI=1S/C14H20OS/c1-3-6-12-7-5-8-13(10-12)14(15)11-16-9-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3
InChIKeyURCTWIWFVLHPFJ-UHFFFAOYSA-N
MW236.38 g/mol
LogP3.96
Rot. Bonds7

About 1-(3-propylphenyl)-2-propylsulfanylethanone

1-(3-propylphenyl)-2-propylsulfanylethanone (PubChem CID 116543248) has the molecular formula C14H20OS and a molecular weight of 236.38 g/mol. Its IUPAC name is 1-(3-propylphenyl)-2-propylsulfanylethanone.

Molecular Properties

Compound Name1-(3-propylphenyl)-2-propylsulfanylethanone
PubChem CID116543248
Molecular FormulaC14H20OS
Molecular Weight236.38 g/mol
Exact Mass236.12
IUPAC Name1-(3-propylphenyl)-2-propylsulfanylethanone
SMILESCCCSCC(=O)c1cccc(CCC)c1
InChIInChI=1S/C14H20OS/c1-3-6-12-7-5-8-13(10-12)14(15)11-16-9-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3
InChIKeyURCTWIWFVLHPFJ-UHFFFAOYSA-N
XLogP3.96
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-propylphenyl)-2-propylsulfanylethanone 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

2-amino-1-(3-propylphenyl)ethanone
CID 116548428
methyl 3-propylbenzoate
CID 12861009
1-(3-propylphenyl)heptan-1-one
CID 115812204
1-(3-propylphenyl)-3-pyridin-4-ylpropan-1-one
CID 105133909
2-(4-methylphenyl)-1-(3-propylphenyl)ethanone
CID 116543168
2-(4-aminophenyl)-1-(3-propylphenyl)ethanone
CID 116549544
1-phenyl-2-(3-propylphenyl)ethanone
CID 152762612
(3,5-dimethylphenyl)-(3-propylphenyl)methanone
CID 115811990
1-(3-propylphenyl)-2-pyridin-2-ylethanone
CID 116543105
3-amino-3-cyclopropyl-1-(3-propylphenyl)propan-1-one
CID 116608801
1-prop-1-en-2-yl-3-propylbenzene
CID 22486655
ethane;1-(3-ethylphenyl)propan-1-one
CID 142830478

Frequently Asked Questions

What is the IUPAC name of 1-(3-propylphenyl)-2-propylsulfanylethanone?
The IUPAC name of 1-(3-propylphenyl)-2-propylsulfanylethanone (CID 116543248) is 1-(3-propylphenyl)-2-propylsulfanylethanone.
What is the SMILES notation for 1-(3-propylphenyl)-2-propylsulfanylethanone?
The canonical SMILES for 1-(3-propylphenyl)-2-propylsulfanylethanone is CCCSCC(=O)c1cccc(CCC)c1.
What is the InChIKey of 1-(3-propylphenyl)-2-propylsulfanylethanone?
The InChIKey is URCTWIWFVLHPFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20OS/c1-3-6-12-7-5-8-13(10-12)14(15)11-16-9-4-2/h5,7-8,10H,3-4,6,9,11H2,1-2H3.
What are the key properties of 1-(3-propylphenyl)-2-propylsulfanylethanone?
1-(3-propylphenyl)-2-propylsulfanylethanone has a molecular weight of 236.38 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-propylphenyl)-2-propylsulfanylethanone is sourced from PubChem (CID 116543248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).