diethyl 2-(3-methylsulfanylpropyl)propanedioate

C11H20O4S — CID 22116415

IUPACdiethyl 2-(3-methylsulfanylpropyl)propanedioate
SMILESCCOC(=O)C(CCCSC)C(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-14-10(12)9(7-6-8-16-3)11(13)15-5-2/h9H,4-8H2,1-3H3
InChIKeyOHJFNUOJEOHWDX-UHFFFAOYSA-N
MW248.34 g/mol
LogP1.87
Rot. Bonds8

About diethyl 2-(3-methylsulfanylpropyl)propanedioate

diethyl 2-(3-methylsulfanylpropyl)propanedioate (PubChem CID 22116415) has the molecular formula C11H20O4S and a molecular weight of 248.34 g/mol. Its IUPAC name is diethyl 2-(3-methylsulfanylpropyl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-methylsulfanylpropyl)propanedioate
PubChem CID22116415
Molecular FormulaC11H20O4S
Molecular Weight248.34 g/mol
Exact Mass248.11
IUPAC Namediethyl 2-(3-methylsulfanylpropyl)propanedioate
SMILESCCOC(=O)C(CCCSC)C(=O)OCC
InChIInChI=1S/C11H20O4S/c1-4-14-10(12)9(7-6-8-16-3)11(13)15-5-2/h9H,4-8H2,1-3H3
InChIKeyOHJFNUOJEOHWDX-UHFFFAOYSA-N
XLogP1.87
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.34
LogP ≤ 51.87
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'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-methylsulfanylpropyl)propanedioate?
The IUPAC name of diethyl 2-(3-methylsulfanylpropyl)propanedioate (CID 22116415) is diethyl 2-(3-methylsulfanylpropyl)propanedioate.
What is the SMILES notation for diethyl 2-(3-methylsulfanylpropyl)propanedioate?
The canonical SMILES for diethyl 2-(3-methylsulfanylpropyl)propanedioate is CCOC(=O)C(CCCSC)C(=O)OCC.
What is the InChIKey of diethyl 2-(3-methylsulfanylpropyl)propanedioate?
The InChIKey is OHJFNUOJEOHWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20O4S/c1-4-14-10(12)9(7-6-8-16-3)11(13)15-5-2/h9H,4-8H2,1-3H3.
What are the key properties of diethyl 2-(3-methylsulfanylpropyl)propanedioate?
diethyl 2-(3-methylsulfanylpropyl)propanedioate has a molecular weight of 248.34 g/mol, XLogP of 1.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-methylsulfanylpropyl)propanedioate is sourced from PubChem (CID 22116415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).