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

C8H14O3S2 — CID 134936252

IUPACethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
SMILESCCOC(=O)C(OC)C1SCCS1
InChIInChI=1S/C8H14O3S2/c1-3-11-7(9)6(10-2)8-12-4-5-13-8/h6,8H,3-5H2,1-2H3
InChIKeyFPLHKKQJOCGAMU-UHFFFAOYSA-N
MW222.33 g/mol
LogP1.37
Rot. Bonds4

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

ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate (PubChem CID 134936252) has the molecular formula C8H14O3S2 and a molecular weight of 222.33 g/mol. Its IUPAC name is ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate.

Molecular Properties

Compound Nameethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
PubChem CID134936252
Molecular FormulaC8H14O3S2
Molecular Weight222.33 g/mol
Exact Mass222.04
IUPAC Nameethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
SMILESCCOC(=O)C(OC)C1SCCS1
InChIInChI=1S/C8H14O3S2/c1-3-11-7(9)6(10-2)8-12-4-5-13-8/h6,8H,3-5H2,1-2H3
InChIKeyFPLHKKQJOCGAMU-UHFFFAOYSA-N
XLogP1.37
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.33
LogP ≤ 51.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(1,3-Dithiolan-2-yl)propan-2-yl acetate
CID 14290525
[(2S)-1-(1,3-dithiolan-2-yl)propan-2-yl] acetate
CID 14290526
Methyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate
CID 134936251
methyl (2R,5R)-2-methyl-1,3-oxathiolane-5-carboxylate
CID 5325390
ethyl (2R)-2-methyl-1,3-oxathiolane-2-carboxylate
CID 5325392
Ethyl 2-methyl-1,3-oxathiolane-2-carboxylate
CID 21670268
2,2-Dimethyl-1,3-oxathiolane-5-carboxylic acid
CID 20673543
Ethyl 3-(1,3-dithiolan-2-yl)-2-oxopropanoate
CID 46177382
alpha(S)-Acetoxy-1,3-dithiolane-2-propanoic acid ethyl ester
CID 53664781
3-Acetyloxybutan-2-yl acetate;2,2,4,5-tetramethyl-1,3-dithiolane
CID 54005075
2-Methylsulfanylethyl 3-ethylsulfanyl-2-formyloxypropanoate
CID 54021121
(2-Sulfanylidene-1,3-oxathiolan-5-yl)methyl 3-[2-methoxy-3-[2-[2-(2-oxopropoxy)ethoxy]acetyl]oxypropyl]sulfanylpropanoate
CID 58974178

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate?
The IUPAC name of ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate (CID 134936252) is ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate.
What is the SMILES notation for ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate?
The canonical SMILES for ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate is CCOC(=O)C(OC)C1SCCS1.
What is the InChIKey of ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate?
The InChIKey is FPLHKKQJOCGAMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14O3S2/c1-3-11-7(9)6(10-2)8-12-4-5-13-8/h6,8H,3-5H2,1-2H3.
What are the key properties of ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate?
ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate has a molecular weight of 222.33 g/mol, XLogP of 1.37, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(1,3-dithiolan-2-yl)-2-methoxyacetate is sourced from PubChem (CID 134936252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).