diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate

C13H20O4S — CID 144831206

IUPACdiethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC1=CCCS1)C(=O)OCC
InChIInChI=1S/C13H20O4S/c1-4-16-11(14)13(3,12(15)17-5-2)9-10-7-6-8-18-10/h7H,4-6,8-9H2,1-3H3
InChIKeyIYPBORKVSRCDRR-UHFFFAOYSA-N
MW272.37 g/mol
LogP2.53
Rot. Bonds6

About diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate

diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate (PubChem CID 144831206) has the molecular formula C13H20O4S and a molecular weight of 272.37 g/mol. Its IUPAC name is diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate.

Molecular Properties

Compound Namediethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate
PubChem CID144831206
Molecular FormulaC13H20O4S
Molecular Weight272.37 g/mol
Exact Mass272.11
IUPAC Namediethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate
SMILESCCOC(=O)C(C)(CC1=CCCS1)C(=O)OCC
InChIInChI=1S/C13H20O4S/c1-4-16-11(14)13(3,12(15)17-5-2)9-10-7-6-8-18-10/h7H,4-6,8-9H2,1-3H3
InChIKeyIYPBORKVSRCDRR-UHFFFAOYSA-N
XLogP2.53
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.37
LogP ≤ 52.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate?
The IUPAC name of diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate (CID 144831206) is diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate.
What is the SMILES notation for diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate?
The canonical SMILES for diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate is CCOC(=O)C(C)(CC1=CCCS1)C(=O)OCC.
What is the InChIKey of diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate?
The InChIKey is IYPBORKVSRCDRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O4S/c1-4-16-11(14)13(3,12(15)17-5-2)9-10-7-6-8-18-10/h7H,4-6,8-9H2,1-3H3.
What are the key properties of diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate?
diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate has a molecular weight of 272.37 g/mol, XLogP of 2.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(2,3-dihydrothiophen-5-ylmethyl)-2-methylpropanedioate is sourced from PubChem (CID 144831206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).