ethyl 2-acetyl-1,3-dithiolane-2-carboxylate

C8H12O3S2 — CID 102061632

IUPACethyl 2-acetyl-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)SCCS1
InChIInChI=1S/C8H12O3S2/c1-3-11-7(10)8(6(2)9)12-4-5-13-8/h3-5H2,1-2H3
InChIKeyCNFLQIUQHBHBRX-UHFFFAOYSA-N
MW220.31 g/mol
LogP1.31
Rot. Bonds3

About ethyl 2-acetyl-1,3-dithiolane-2-carboxylate

ethyl 2-acetyl-1,3-dithiolane-2-carboxylate (PubChem CID 102061632) has the molecular formula C8H12O3S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is ethyl 2-acetyl-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-acetyl-1,3-dithiolane-2-carboxylate
PubChem CID102061632
Molecular FormulaC8H12O3S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC Nameethyl 2-acetyl-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1(C(C)=O)SCCS1
InChIInChI=1S/C8H12O3S2/c1-3-11-7(10)8(6(2)9)12-4-5-13-8/h3-5H2,1-2H3
InChIKeyCNFLQIUQHBHBRX-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.31
LogP ≤ 51.31
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 2-acetyl-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-acetyl-1,3-dithiolane-2-carboxylate (CID 102061632) is ethyl 2-acetyl-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-acetyl-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-acetyl-1,3-dithiolane-2-carboxylate is CCOC(=O)C1(C(C)=O)SCCS1.
What is the InChIKey of ethyl 2-acetyl-1,3-dithiolane-2-carboxylate?
The InChIKey is CNFLQIUQHBHBRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2/c1-3-11-7(10)8(6(2)9)12-4-5-13-8/h3-5H2,1-2H3.
What are the key properties of ethyl 2-acetyl-1,3-dithiolane-2-carboxylate?
ethyl 2-acetyl-1,3-dithiolane-2-carboxylate has a molecular weight of 220.31 g/mol, XLogP of 1.31, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-acetyl-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 102061632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).