dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate

C25H24O4S — CID 21265698

IUPACdibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate
SMILESCSc1ccc(CC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H24O4S/c1-30-22-14-12-19(13-15-22)16-23(24(26)28-17-20-8-4-2-5-9-20)25(27)29-18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3
InChIKeyRUVRQWHJCPIFMN-UHFFFAOYSA-N
MW420.53 g/mol
LogP5.05
Rot. Bonds9

About dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate

dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate (PubChem CID 21265698) has the molecular formula C25H24O4S and a molecular weight of 420.53 g/mol. Its IUPAC name is dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate.

Molecular Properties

Compound Namedibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate
PubChem CID21265698
Molecular FormulaC25H24O4S
Molecular Weight420.53 g/mol
Exact Mass420.14
IUPAC Namedibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate
SMILESCSc1ccc(CC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C25H24O4S/c1-30-22-14-12-19(13-15-22)16-23(24(26)28-17-20-8-4-2-5-9-20)25(27)29-18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3
InChIKeyRUVRQWHJCPIFMN-UHFFFAOYSA-N
XLogP5.05
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.53
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate 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-hydroxy-6-(3-methylbutyl)-6-phenyl-3-(phenylsulfanyl)-5,6-dihydro-2H-pyran-2-one
CID 53787758
Methyl 2,2-diphenyl-1,4-oxathiane-3-carboxylate
CID 86244838
[2-(4-Methylphenyl)sulfanyl-2-oxo-1-phenylethyl] acetate
CID 134907614
diethyl 2-[(Z)-4-methoxycarbonyloxybut-2-enyl]-2-[(4-methylsulfanylphenyl)methyl]propanedioate
CID 135073653
Benzyl 2-(4-methylphenyl)sulfanyl-2-phenylacetate
CID 132093030
methyl (2S,3R)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11155506
methyl (2S,3S)-2-[(1R)-2-(4-methylphenyl)sulfanylcyclopent-2-en-1-yl]-3-phenyl-3-(2,2,2-trifluoroacetyl)oxypropanoate
CID 11374694
benzyl (2R)-3-(4-fluorophenyl)-2-(4-methylphenyl)sulfonylpropanoate
CID 58525990
Ethyl 3-{2-[(benzyloxy)methyl]-4,4-difluorocyclohexyl}-2-[4-(methylthio)phenyl]-3-oxopropanoate
CID 67099182
Ethyl 3-{2-[(benzyloxy)methyl]-4,4-difluorocyclohexyl}-3-hydroxy-2-[4-(methylthio)phenyl]propanoate
CID 67099268
Benzyl 3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 173759087
(4S,5S)-4-(4-methylphenyl)sulfanyl-5-phenyloxolan-2-one
CID 10779430

Frequently Asked Questions

What is the IUPAC name of dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate?
The IUPAC name of dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate (CID 21265698) is dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate.
What is the SMILES notation for dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate?
The canonical SMILES for dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate is CSc1ccc(CC(C(=O)OCc2ccccc2)C(=O)OCc2ccccc2)cc1.
What is the InChIKey of dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate?
The InChIKey is RUVRQWHJCPIFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24O4S/c1-30-22-14-12-19(13-15-22)16-23(24(26)28-17-20-8-4-2-5-9-20)25(27)29-18-21-10-6-3-7-11-21/h2-15,23H,16-18H2,1H3.
What are the key properties of dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate?
dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate has a molecular weight of 420.53 g/mol, XLogP of 5.05, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dibenzyl 2-[(4-methylsulfanylphenyl)methyl]propanedioate is sourced from PubChem (CID 21265698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).