ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate

C8H12O3S2 — CID 46177382

IUPACethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1SCCS1
InChIInChI=1S/C8H12O3S2/c1-2-11-8(10)6(9)5-7-12-3-4-13-7/h7H,2-5H2,1H3
InChIKeyIKZDNCHMGXTGAG-UHFFFAOYSA-N
MW220.31 g/mol
LogP1.31
Rot. Bonds4

About ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate

ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate (PubChem CID 46177382) has the molecular formula C8H12O3S2 and a molecular weight of 220.31 g/mol. Its IUPAC name is ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate.

Molecular Properties

Compound Nameethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
PubChem CID46177382
Molecular FormulaC8H12O3S2
Molecular Weight220.31 g/mol
Exact Mass220.02
IUPAC Nameethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
SMILESCCOC(=O)C(=O)CC1SCCS1
InChIInChI=1S/C8H12O3S2/c1-2-11-8(10)6(9)5-7-12-3-4-13-7/h7H,2-5H2,1H3
InChIKeyIKZDNCHMGXTGAG-UHFFFAOYSA-N
XLogP1.31
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
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': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Ethyl (2-methyl-1,3-dithiolan-2-yl)acetate
CID 576649
Methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate
CID 11736150
Methyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
CID 101226946
Ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936252
4-Methylsulfanyl-2-oxo-butyric acid ethyl ester
CID 10241320
Propan-2-yl 4-methylsulfanyl-2-oxobutanoate
CID 44473619
alpha(S)-Acetoxy-1,3-dithiolane-2-propanoic acid ethyl ester
CID 53664781
Ethyl 3-(1,3-dithiolan-2-yl)propanoate
CID 85646904
Methyl 4-[ethoxy(methylsulfanyl)methyl]sulfanyl-2-oxobutanoate
CID 88075594
Ethyl 2-ethyl-1,3-oxathiolane-2-carboxylate
CID 175442468
Ethyl 4-deuterio-4-methylsulfanyl-2-oxobutanoate
CID 10012467
Methyl 2-(2-methyl-1,3-dithiolan-2-yl)-2-oxoacetate
CID 24751383

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate?
The IUPAC name of ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate (CID 46177382) is ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate.
What is the SMILES notation for ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate?
The canonical SMILES for ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate is CCOC(=O)C(=O)CC1SCCS1.
What is the InChIKey of ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate?
The InChIKey is IKZDNCHMGXTGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12O3S2/c1-2-11-8(10)6(9)5-7-12-3-4-13-7/h7H,2-5H2,1H3.
What are the key properties of ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate?
ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate has a molecular weight of 220.31 g/mol, XLogP of 1.31, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate is sourced from PubChem (CID 46177382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).