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

C20H25IO5S — CID 11145569

IUPACdiethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
SMILESC=C(I)CC(C/C=C/[S@@](=O)c1ccc(C)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H25IO5S/c1-5-25-18(22)20(14-16(4)21,19(23)26-6-2)12-7-13-27(24)17-10-8-15(3)9-11-17/h7-11,13H,4-6,12,14H2,1-3H3/b13-7+/t27-/m1/s1
InChIKeyQTLORTCCBNVXMD-HXNBDSKHSA-N
MW504.39 g/mol
LogP4.46
Rot. Bonds10

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

diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate (PubChem CID 11145569) has the molecular formula C20H25IO5S and a molecular weight of 504.39 g/mol. Its IUPAC name is diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
PubChem CID11145569
Molecular FormulaC20H25IO5S
Molecular Weight504.39 g/mol
Exact Mass504.05
IUPAC Namediethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate
SMILESC=C(I)CC(C/C=C/[S@@](=O)c1ccc(C)cc1)(C(=O)OCC)C(=O)OCC
InChIInChI=1S/C20H25IO5S/c1-5-25-18(22)20(14-16(4)21,19(23)26-6-2)12-7-13-27(24)17-10-8-15(3)9-11-17/h7-11,13H,4-6,12,14H2,1-3H3/b13-7+/t27-/m1/s1
InChIKeyQTLORTCCBNVXMD-HXNBDSKHSA-N
XLogP4.46
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.39
LogP ≤ 54.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-[(4-methylphenyl)sulfonyl]-3-oxopentanoate
CID 71310786
Ethyl 2-tosylpropanoate
CID 10848678
diethyl 2-[(E)-3-(benzenesulfonyl)prop-2-enyl]propanedioate
CID 11279245
Diethyl (toluene-4-sulfonyl)malonate
CID 15887835
Ethyl 3-[(4-methylphenyl)sulfonyl]propanoate
CID 14866793
Methyl 4-(p-toluene-sulphonyl)-butanoate
CID 21671020
diethyl 2-benzyl-2-[(Z)-2-[(R)-(4-methylphenyl)sulfinyl]ethenyl]propanedioate
CID 10024801
diethyl (4E)-3-methylidene-4-[[(R)-(4-methylphenyl)sulfinyl]methylidene]cyclopentane-1,1-dicarboxylate
CID 10926913
Ethyl 3-(4-methylphenyl)sulfinylpropanoate
CID 11322419
Ethyl 2-(4-methylphenyl)sulfonylbutanoate
CID 13172877
Methyl 2,2-dimethyl-3-methoxy-4-(p-tolyl-thio)butanoate
CID 15833858
Methyl 2,2-dimethyl-3-methyloxy-(4-tolylthio)butanoate
CID 129813824

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
The IUPAC name of diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate (CID 11145569) is diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate is C=C(I)CC(C/C=C/[S@@](=O)c1ccc(C)cc1)(C(=O)OCC)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
The InChIKey is QTLORTCCBNVXMD-HXNBDSKHSA-N. The full InChI is InChI=1S/C20H25IO5S/c1-5-25-18(22)20(14-16(4)21,19(23)26-6-2)12-7-13-27(24)17-10-8-15(3)9-11-17/h7-11,13H,4-6,12,14H2,1-3H3/b13-7+/t27-/m1/s1.
What are the key properties of diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate?
diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate has a molecular weight of 504.39 g/mol, XLogP of 4.46, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-iodoprop-2-enyl)-2-[(E)-3-[(R)-(4-methylphenyl)sulfinyl]prop-2-enyl]propanedioate is sourced from PubChem (CID 11145569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).