diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate

C14H22O5S — CID 65140737

IUPACdiethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate
SMILESCCOC(=O)C(C(=O)CSC1CCCC1)C(=O)OCC
InChIInChI=1S/C14H22O5S/c1-3-18-13(16)12(14(17)19-4-2)11(15)9-20-10-7-5-6-8-10/h10,12H,3-9H2,1-2H3
InChIKeyOHOXEFQOJKNCPQ-UHFFFAOYSA-N
MW302.39 g/mol
LogP1.97
Rot. Bonds8

About diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate

diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate (PubChem CID 65140737) has the molecular formula C14H22O5S and a molecular weight of 302.39 g/mol. Its IUPAC name is diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate
PubChem CID65140737
Molecular FormulaC14H22O5S
Molecular Weight302.39 g/mol
Exact Mass302.12
IUPAC Namediethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate
SMILESCCOC(=O)C(C(=O)CSC1CCCC1)C(=O)OCC
InChIInChI=1S/C14H22O5S/c1-3-18-13(16)12(14(17)19-4-2)11(15)9-20-10-7-5-6-8-10/h10,12H,3-9H2,1-2H3
InChIKeyOHOXEFQOJKNCPQ-UHFFFAOYSA-N
XLogP1.97
TPSA69.67 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.39
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-cyclopentylsulfanyl-2-methyl-3-oxobutanoate
CID 65140834
diethyl 2-(2-methylsulfanylacetyl)propanedioate
CID 62693635
1-cyclopentylsulfanylpentan-2-one
CID 63115613
ethyl 4-cyclohexylsulfanyl-2,2-difluoro-3-oxobutanoate
CID 65144261
1-cyclopentylsulfanyl-3-propoxypropan-2-one
CID 79566616
diethyl 2-butanoylpropanedioate
CID 13467795
1-cyclopentylsulfanyl-4-methylpent-4-en-2-one
CID 79179966
ethyl 2-cyclopentylpropanoate
CID 10654733
diethyl 2-cyclohexyl-3-cyclopentylbutanedioate
CID 22241844
ethyl 2-amino-4-(4-ethylcyclohexyl)sulfanylbutanoate
CID 64749495
ethyl 2-(3-oxocyclohexyl)sulfanylacetate
CID 64715245
ethyl 2-amino-3-cyclohexylsulfanyl-2-cyclopropylpropanoate
CID 63920634

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate?
The IUPAC name of diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate (CID 65140737) is diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate.
What is the SMILES notation for diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate?
The canonical SMILES for diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate is CCOC(=O)C(C(=O)CSC1CCCC1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate?
The InChIKey is OHOXEFQOJKNCPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22O5S/c1-3-18-13(16)12(14(17)19-4-2)11(15)9-20-10-7-5-6-8-10/h10,12H,3-9H2,1-2H3.
What are the key properties of diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate?
diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate has a molecular weight of 302.39 g/mol, XLogP of 1.97, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2-cyclopentylsulfanylacetyl)propanedioate is sourced from PubChem (CID 65140737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).