ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate

C11H18O3S2 — CID 79965678

IUPACethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)C1CSCCS1
InChIInChI=1S/C11H18O3S2/c1-4-14-10(13)11(2,3)9(12)8-7-15-5-6-16-8/h8H,4-7H2,1-3H3
InChIKeyTXYAJOWCWSHZAN-UHFFFAOYSA-N
MW262.40 g/mol
LogP1.99
Rot. Bonds4

About ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate

ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate (PubChem CID 79965678) has the molecular formula C11H18O3S2 and a molecular weight of 262.40 g/mol. Its IUPAC name is ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate
PubChem CID79965678
Molecular FormulaC11H18O3S2
Molecular Weight262.40 g/mol
Exact Mass262.07
IUPAC Nameethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate
SMILESCCOC(=O)C(C)(C)C(=O)C1CSCCS1
InChIInChI=1S/C11H18O3S2/c1-4-14-10(13)11(2,3)9(12)8-7-15-5-6-16-8/h8H,4-7H2,1-3H3
InChIKeyTXYAJOWCWSHZAN-UHFFFAOYSA-N
XLogP1.99
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.40
LogP ≤ 51.99
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 ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate?
The IUPAC name of ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate (CID 79965678) is ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate?
The canonical SMILES for ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate is CCOC(=O)C(C)(C)C(=O)C1CSCCS1.
What is the InChIKey of ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate?
The InChIKey is TXYAJOWCWSHZAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18O3S2/c1-4-14-10(13)11(2,3)9(12)8-7-15-5-6-16-8/h8H,4-7H2,1-3H3.
What are the key properties of ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate?
ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate has a molecular weight of 262.40 g/mol, XLogP of 1.99, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,4-dithian-2-yl)-2,2-dimethyl-3-oxopropanoate is sourced from PubChem (CID 79965678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).