ethyl 2-methoxy-2,2-dithiophen-2-ylacetate

C13H14O3S2 — CID 54080403

IUPACethyl 2-methoxy-2,2-dithiophen-2-ylacetate
SMILESCCOC(=O)C(OC)(c1cccs1)c1cccs1
InChIInChI=1S/C13H14O3S2/c1-3-16-12(14)13(15-2,10-6-4-8-17-10)11-7-5-9-18-11/h4-9H,3H2,1-2H3
InChIKeyMMRQIKZVFPSSNR-UHFFFAOYSA-N
MW282.39 g/mol
LogP3.26
Rot. Bonds5

About ethyl 2-methoxy-2,2-dithiophen-2-ylacetate

ethyl 2-methoxy-2,2-dithiophen-2-ylacetate (PubChem CID 54080403) has the molecular formula C13H14O3S2 and a molecular weight of 282.39 g/mol. Its IUPAC name is ethyl 2-methoxy-2,2-dithiophen-2-ylacetate.

Molecular Properties

Compound Nameethyl 2-methoxy-2,2-dithiophen-2-ylacetate
PubChem CID54080403
Molecular FormulaC13H14O3S2
Molecular Weight282.39 g/mol
Exact Mass282.04
IUPAC Nameethyl 2-methoxy-2,2-dithiophen-2-ylacetate
SMILESCCOC(=O)C(OC)(c1cccs1)c1cccs1
InChIInChI=1S/C13H14O3S2/c1-3-16-12(14)13(15-2,10-6-4-8-17-10)11-7-5-9-18-11/h4-9H,3H2,1-2H3
InChIKeyMMRQIKZVFPSSNR-UHFFFAOYSA-N
XLogP3.26
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 2-methyl-2-thiophen-2-ylpropanoate
CID 21099804
3-ethoxy-2-methyl-3-oxo-2-thiophen-2-ylpropanoate
CID 71319693
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylpent-4-enoate
CID 102353729
ethyl 2-hydroxy-4-phenyl-2-thiophen-2-ylbut-3-ynoate
CID 72974666
ethyl 2-[(2-methyl-2-thiophen-2-ylpropyl)carbamoylamino]acetate
CID 78963918
diethyl 2-(2-methylpropyl)-2-(thiophen-2-ylmethyl)propanedioate
CID 103972795
ethyl 2,2-bis(3,5-dimethylphenyl)-2-methoxyacetate
CID 54018003
3-amino-3-thiophen-2-ylbutanoic acid
CID 55270951
ethyl 2-(4-chlorophenyl)-2-methoxy-2-phenylacetate
CID 54148277
methyl 2-(dimethylamino)-2-thiophen-2-ylbutanoate
CID 10585413
ethyl (3S)-3-amino-2,2-difluoro-3-thiophen-2-ylpropanoate
CID 171243650
3-ethoxy-2-(4-nitrophenyl)-3-oxo-2-thiophen-2-ylpropanoic acid
CID 70189638

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methoxy-2,2-dithiophen-2-ylacetate?
The IUPAC name of ethyl 2-methoxy-2,2-dithiophen-2-ylacetate (CID 54080403) is ethyl 2-methoxy-2,2-dithiophen-2-ylacetate.
What is the SMILES notation for ethyl 2-methoxy-2,2-dithiophen-2-ylacetate?
The canonical SMILES for ethyl 2-methoxy-2,2-dithiophen-2-ylacetate is CCOC(=O)C(OC)(c1cccs1)c1cccs1.
What is the InChIKey of ethyl 2-methoxy-2,2-dithiophen-2-ylacetate?
The InChIKey is MMRQIKZVFPSSNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O3S2/c1-3-16-12(14)13(15-2,10-6-4-8-17-10)11-7-5-9-18-11/h4-9H,3H2,1-2H3.
What are the key properties of ethyl 2-methoxy-2,2-dithiophen-2-ylacetate?
ethyl 2-methoxy-2,2-dithiophen-2-ylacetate has a molecular weight of 282.39 g/mol, XLogP of 3.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methoxy-2,2-dithiophen-2-ylacetate is sourced from PubChem (CID 54080403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).