ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate

C9H14O3S2 — CID 14111947

IUPACethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)SCCS1
InChIInChI=1S/C9H14O3S2/c1-3-12-8(11)9(6-7(2)10)13-4-5-14-9/h3-6H2,1-2H3
InChIKeyAIFWNTYCUNZYME-UHFFFAOYSA-N
MW234.34 g/mol
LogP1.70
Rot. Bonds4

About ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate

ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate (PubChem CID 14111947) has the molecular formula C9H14O3S2 and a molecular weight of 234.34 g/mol. Its IUPAC name is ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate
PubChem CID14111947
Molecular FormulaC9H14O3S2
Molecular Weight234.34 g/mol
Exact Mass234.04
IUPAC Nameethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate
SMILESCCOC(=O)C1(CC(C)=O)SCCS1
InChIInChI=1S/C9H14O3S2/c1-3-12-8(11)9(6-7(2)10)13-4-5-14-9/h3-6H2,1-2H3
InChIKeyAIFWNTYCUNZYME-UHFFFAOYSA-N
XLogP1.70
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.34
LogP ≤ 51.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

Methyl 4-oxothiolane-2-carboxylate
CID 11147873
3-(2-Methyl-[1,3]dithiolan-2-yl)-propionic acid, ethyl ester
CID 576648
Methyl 2-methyl-1,3-dithiolane-2-propanoate
CID 10921676
5-(Methylsulfanylmethyl)oxolan-2-one
CID 13539448
(3-Ethylsulfanyl-4-oxopentyl) acetate
CID 11052737
Methyl 3-(2-methyl-1,3-dithiolan-2-yl)-2-oxopropanoate
CID 11736150
O-ethyl (2-methyl-5-oxooxolan-2-yl)sulfanylmethanethioate
CID 11988847
Ethyl 2,2-bis(ethylsulfanyl)pentanoate
CID 12454314
1,3-Dithiane, 2-(tetrahydrofuran-2-on-5-yl)-
CID 576635
Ethyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
CID 71437330
Methyl 3-(2-methyl-1,3-oxathiolan-2-yl)propanoate
CID 11446823
Ethyl 4-(mercaptomethyl)-2-methyl-1,3-dithiolane-2-propanoate
CID 14405950

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate?
The IUPAC name of ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate (CID 14111947) is ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate.
What is the SMILES notation for ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate?
The canonical SMILES for ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate is CCOC(=O)C1(CC(C)=O)SCCS1.
What is the InChIKey of ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate?
The InChIKey is AIFWNTYCUNZYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14O3S2/c1-3-12-8(11)9(6-7(2)10)13-4-5-14-9/h3-6H2,1-2H3.
What are the key properties of ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate?
ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate has a molecular weight of 234.34 g/mol, XLogP of 1.70, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-oxopropyl)-1,3-dithiolane-2-carboxylate is sourced from PubChem (CID 14111947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).