diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate

C17H22O5S — CID 134879517

IUPACdiethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/[S@](=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H22O5S/c1-4-21-16(18)15(17(19)22-5-2)7-6-12-23(20)14-10-8-13(3)9-11-14/h6,8-12,15H,4-5,7H2,1-3H3/b12-6+/t23-/m0/s1
InChIKeyJWBPCSYKWIQKJA-JHKHSNKQSA-N
MW338.43 g/mol
LogP2.75
Rot. Bonds8

About diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate

diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate (PubChem CID 134879517) has the molecular formula C17H22O5S and a molecular weight of 338.43 g/mol. Its IUPAC name is diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
PubChem CID134879517
Molecular FormulaC17H22O5S
Molecular Weight338.43 g/mol
Exact Mass338.12
IUPAC Namediethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/[S@](=O)c1ccc(C)cc1)C(=O)OCC
InChIInChI=1S/C17H22O5S/c1-4-21-16(18)15(17(19)22-5-2)7-6-12-23(20)14-10-8-13(3)9-11-14/h6,8-12,15H,4-5,7H2,1-3H3/b12-6+/t23-/m0/s1
InChIKeyJWBPCSYKWIQKJA-JHKHSNKQSA-N
XLogP2.75
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]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

3-(4-Methylphenyl)sulfonyloxolan-2-one
CID 2947420
Acetic acid, (p-tolylsulfonyl)-, ethyl ester
CID 76102
Methyl 3-(4-methylphenyl)sulfonylpropanoate
CID 759357
Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
butyl (E)-3-(4-methylphenyl)sulfonylprop-2-enoate
CID 15111999
Diethyl [2-(phenylthio)ethyl]malonate
CID 73789
Ethyl 2-tosylpropanoate
CID 10848678
Ethyl 3-((4-methylphenyl)thio)propionate
CID 3020476
Dimethyl 2-[fluoromethyl-(4-methylphenyl)-lambda4-sulfanylidene]propanedioate
CID 177853316
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
(4S,5S)-4-methyl-5-[[(R)-(4-methylphenyl)sulfinyl]methyl]oxolan-2-one
CID 11536147
methyl (E)-2-(benzenesulfonyl)-5-phenylpent-4-enoate
CID 10616427

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate (CID 134879517) is diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate is CCOC(=O)C(C/C=C/[S@](=O)c1ccc(C)cc1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
The InChIKey is JWBPCSYKWIQKJA-JHKHSNKQSA-N. The full InChI is InChI=1S/C17H22O5S/c1-4-21-16(18)15(17(19)22-5-2)7-6-12-23(20)14-10-8-13(3)9-11-14/h6,8-12,15H,4-5,7H2,1-3H3/b12-6+/t23-/m0/s1.
What are the key properties of diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate has a molecular weight of 338.43 g/mol, XLogP of 2.75, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-3-[(S)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 134879517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).