methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate

C15H20O3S — CID 43218547

IUPACmethyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCCc1ccc(C(=O)C(C)SCCC(=O)OC)cc1
InChIInChI=1S/C15H20O3S/c1-4-12-5-7-13(8-6-12)15(17)11(2)19-10-9-14(16)18-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyKPZYOECSAAKCDF-UHFFFAOYSA-N
MW280.39 g/mol
LogP3.12
Rot. Bonds7

About methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate

methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate (PubChem CID 43218547) has the molecular formula C15H20O3S and a molecular weight of 280.39 g/mol. Its IUPAC name is methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate.

Molecular Properties

Compound Namemethyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
PubChem CID43218547
Molecular FormulaC15H20O3S
Molecular Weight280.39 g/mol
Exact Mass280.11
IUPAC Namemethyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate
SMILESCCc1ccc(C(=O)C(C)SCCC(=O)OC)cc1
InChIInChI=1S/C15H20O3S/c1-4-12-5-7-13(8-6-12)15(17)11(2)19-10-9-14(16)18-3/h5-8,11H,4,9-10H2,1-3H3
InChIKeyKPZYOECSAAKCDF-UHFFFAOYSA-N
XLogP3.12
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate 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-butylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43801389
2-benzylsulfanyl-1-(4-ethylphenyl)propan-1-one
CID 43218535
methyl 3-[(2S)-1-(4-carbamoylanilino)-1-oxopropan-2-yl]sulfanylpropanoate
CID 8766289
methyl 3-[2-amino-2-(4-ethylphenyl)ethyl]sulfanylpropanoate
CID 64612891
4-O-[(2R)-1-(4-ethylphenyl)-1-oxopropan-2-yl] 1-O-methyl benzene-1,4-dicarboxylate
CID 7239598
methyl 3-(tert-butylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347719
1-(4-ethylphenyl)-2-pyrimidin-2-ylsulfanylpropan-1-one
CID 43412165
methyl 3-(cyclopropylamino)-4-(4-ethylphenyl)-4-oxobutanoate
CID 82347728
2-ethoxy-1-(4-ethylphenyl)propan-1-one
CID 43799619
1-(4-ethylphenyl)-2-(2-methoxyethylamino)propan-1-one
CID 82100246
methyl 3-[(4-ethylphenyl)methyl-methylamino]propanoate
CID 60648146
1-(4-ethylphenyl)-2-phenylpropan-1-one
CID 14686087

Frequently Asked Questions

What is the IUPAC name of methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate?
The IUPAC name of methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate (CID 43218547) is methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate.
What is the SMILES notation for methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate?
The canonical SMILES for methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate is CCc1ccc(C(=O)C(C)SCCC(=O)OC)cc1.
What is the InChIKey of methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate?
The InChIKey is KPZYOECSAAKCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20O3S/c1-4-12-5-7-13(8-6-12)15(17)11(2)19-10-9-14(16)18-3/h5-8,11H,4,9-10H2,1-3H3.
What are the key properties of methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate?
methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate has a molecular weight of 280.39 g/mol, XLogP of 3.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[1-(4-ethylphenyl)-1-oxopropan-2-yl]sulfanylpropanoate is sourced from PubChem (CID 43218547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).