diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate

C22H22O4S — CID 135072673

IUPACdiethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#CSc1ccccc1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C22H22O4S/c1-3-25-20(23)22(21(24)26-4-2,18-12-7-5-8-13-18)16-11-17-27-19-14-9-6-10-15-19/h5-10,12-15H,3-4,16H2,1-2H3
InChIKeyMEQIHNACPHUEDS-UHFFFAOYSA-N
MW382.48 g/mol
LogP4.19
Rot. Bonds7

About diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate

diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate (PubChem CID 135072673) has the molecular formula C22H22O4S and a molecular weight of 382.48 g/mol. Its IUPAC name is diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
PubChem CID135072673
Molecular FormulaC22H22O4S
Molecular Weight382.48 g/mol
Exact Mass382.12
IUPAC Namediethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate
SMILESCCOC(=O)C(CC#CSc1ccccc1)(C(=O)OCC)c1ccccc1
InChIInChI=1S/C22H22O4S/c1-3-25-20(23)22(21(24)26-4-2,18-12-7-5-8-13-18)16-11-17-27-19-14-9-6-10-15-19/h5-10,12-15H,3-4,16H2,1-2H3
InChIKeyMEQIHNACPHUEDS-UHFFFAOYSA-N
XLogP4.19
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 54.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)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

Diethyl diphenylmalonate
CID 231689
Ethyl 2-fluoro-2-phenyl-2-phenylsulfanylacetate
CID 14529841
diethyl 2-[(2S)-2-fluorobut-3-ynyl]-2-phenylpropanedioate
CID 102262889
Methyl 2-(2-fluorophenyl)sulfanyl-2-phenylpent-4-enoate
CID 146167283
Methyl 2-phenyl-2-phenylsulfanylpent-4-enoate
CID 11055629
Dimethyl 3-phenyl-4-(phenylsulfanylmethyl)cyclopentane-1,1-dicarboxylate
CID 101376300
Diethyl 2-phenyl-2-(2-propynyl)malonate
CID 4060850
diethyl 4-phenylsulfanyl-2H-naphthalene-1,1-dicarboxylate
CID 71604631
Ethyl 2-(4-fluorophenyl)-2-(4-methylsulfonylphenyl)-3-oxopropanoate
CID 87770741
Ethyl 2-(4-benzylsulfanyl-3-fluorophenyl)-2-methylpropanoate
CID 176157293
Dimethyl 2,2-diphenylpropanedioate
CID 343898
Ethyl phenyl(phenylsulfanyl)acetate
CID 5149189

Frequently Asked Questions

What is the IUPAC name of diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate?
The IUPAC name of diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate (CID 135072673) is diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate.
What is the SMILES notation for diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate?
The canonical SMILES for diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate is CCOC(=O)C(CC#CSc1ccccc1)(C(=O)OCC)c1ccccc1.
What is the InChIKey of diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate?
The InChIKey is MEQIHNACPHUEDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O4S/c1-3-25-20(23)22(21(24)26-4-2,18-12-7-5-8-13-18)16-11-17-27-19-14-9-6-10-15-19/h5-10,12-15H,3-4,16H2,1-2H3.
What are the key properties of diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate?
diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate has a molecular weight of 382.48 g/mol, XLogP of 4.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-phenyl-2-(3-phenylsulfanylprop-2-ynyl)propanedioate is sourced from PubChem (CID 135072673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).