methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate

C19H20O3S — CID 102294169

IUPACmethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate
SMILESCOC(=O)CSC(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H20O3S/c1-14-8-10-16(11-9-14)18(23-13-19(21)22-2)12-17(20)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3
InChIKeyIICJXYJJTUJDPP-UHFFFAOYSA-N
MW328.43 g/mol
LogP4.22
Rot. Bonds7

About methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate

methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate (PubChem CID 102294169) has the molecular formula C19H20O3S and a molecular weight of 328.43 g/mol. Its IUPAC name is methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate.

Molecular Properties

Compound Namemethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate
PubChem CID102294169
Molecular FormulaC19H20O3S
Molecular Weight328.43 g/mol
Exact Mass328.11
IUPAC Namemethyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate
SMILESCOC(=O)CSC(CC(=O)c1ccccc1)c1ccc(C)cc1
InChIInChI=1S/C19H20O3S/c1-14-8-10-16(11-9-14)18(23-13-19(21)22-2)12-17(20)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3
InChIKeyIICJXYJJTUJDPP-UHFFFAOYSA-N
XLogP4.22
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.43
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate 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

methyl 2-(1-naphthalen-2-yl-3-oxo-3-phenylpropyl)sulfanylacetate
CID 102294167
3-(hydroxymethylsulfanyl)-3-(4-methoxyphenyl)-1-phenylpropan-1-one
CID 66695276
1-(4-methoxyphenyl)-3-(4-methylphenyl)sulfanyl-3-phenylpropan-1-one
CID 101439265
2-[3-(furan-2-yl)-1-(4-methylphenyl)-3-oxopropyl]sulfanylacetic acid
CID 71680534
3-(4-methylphenyl)-1-phenylpentane-1,4-dione
CID 53348977
methyl (3S)-3-hydroxy-5-oxo-5-phenylpentanoate
CID 45113502
3-(methoxyamino)-1-(4-methylphenyl)-3-phenylpropan-1-one
CID 13442249
S-(3-oxo-1,3-diphenylpropyl) ethanethioate
CID 46859202
1,3-diphenyl-3-prop-2-enylsulfanylpropan-1-one
CID 11514699
3-benzylsulfanyl-1-(4-methoxyphenyl)-3-phenylpropan-1-one
CID 86240848
methyl (3S)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375267
methyl (3R)-3-anilino-3-(4-methylphenyl)propanoate
CID 101375266

Frequently Asked Questions

What is the IUPAC name of methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate?
The IUPAC name of methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate (CID 102294169) is methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate.
What is the SMILES notation for methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate?
The canonical SMILES for methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate is COC(=O)CSC(CC(=O)c1ccccc1)c1ccc(C)cc1.
What is the InChIKey of methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate?
The InChIKey is IICJXYJJTUJDPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20O3S/c1-14-8-10-16(11-9-14)18(23-13-19(21)22-2)12-17(20)15-6-4-3-5-7-15/h3-11,18H,12-13H2,1-2H3.
What are the key properties of methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate?
methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate has a molecular weight of 328.43 g/mol, XLogP of 4.22, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[1-(4-methylphenyl)-3-oxo-3-phenylpropyl]sulfanylacetate is sourced from PubChem (CID 102294169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).