diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate

C14H24O4S — CID 10517486

IUPACdiethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CCCSC)C(=O)OCC
InChIInChI=1S/C14H24O4S/c1-4-17-13(15)12(14(16)18-5-2)10-8-6-7-9-11-19-3/h6,8,12H,4-5,7,9-11H2,1-3H3/b8-6+
InChIKeyZHRYDJOJVYUODI-SOFGYWHQSA-N
MW288.41 g/mol
LogP2.82
Rot. Bonds10

About diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate

diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate (PubChem CID 10517486) has the molecular formula C14H24O4S and a molecular weight of 288.41 g/mol. Its IUPAC name is diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate
PubChem CID10517486
Molecular FormulaC14H24O4S
Molecular Weight288.41 g/mol
Exact Mass288.14
IUPAC Namediethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate
SMILESCCOC(=O)C(C/C=C/CCCSC)C(=O)OCC
InChIInChI=1S/C14H24O4S/c1-4-17-13(15)12(14(16)18-5-2)10-8-6-7-9-11-19-3/h6,8,12H,4-5,7,9-11H2,1-3H3/b8-6+
InChIKeyZHRYDJOJVYUODI-SOFGYWHQSA-N
XLogP2.82
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.41
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Diethyl 2-[(2E)-2-butenyl]malonate
CID 5466541
(4-Ethoxy-3-ethoxycarbonyl-2-methylidene-4-oxobutyl)-dimethylsulfanium
CID 21678740
Propanedioic acid, 2-butenyl-, diethyl ester, (Z)-
CID 5466559
1,3-Diethyl 2-(2-buten-1-yl)propanedioate
CID 533631
diethyl 2-[(E)-hex-2-enyl]propanedioate
CID 10999194
Diethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 15180550
Diethyl 2,5-dihydrothiopyran-6,6-dicarboxylate
CID 86037814
diethyl 2-prop-2-enyl-2-[(E)-4-prop-2-enylsulfanylbut-2-enyl]propanedioate
CID 101895880
diethyl 2-[(E)-4-(dimethyl-lambda4-sulfanylidene)but-2-enyl]-2-methylpropanedioate
CID 134877205
triethyl (2S,5S)-2-methyl-2,5-dihydrothiopyran-5,6,6-tricarboxylate
CID 134924679
dimethyl 2-[(E)-3-acetylsulfanylprop-2-enyl]propanedioate
CID 101890526
Dimethyl 3-methyl-2,5-dihydrothiopyran-6,6-dicarboxylate
CID 102388762

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate?
The IUPAC name of diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate (CID 10517486) is diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate.
What is the SMILES notation for diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate?
The canonical SMILES for diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate is CCOC(=O)C(C/C=C/CCCSC)C(=O)OCC.
What is the InChIKey of diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate?
The InChIKey is ZHRYDJOJVYUODI-SOFGYWHQSA-N. The full InChI is InChI=1S/C14H24O4S/c1-4-17-13(15)12(14(16)18-5-2)10-8-6-7-9-11-19-3/h6,8,12H,4-5,7,9-11H2,1-3H3/b8-6+.
What are the key properties of diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate?
diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate has a molecular weight of 288.41 g/mol, XLogP of 2.82, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(E)-6-methylsulfanylhex-2-enyl]propanedioate is sourced from PubChem (CID 10517486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).