ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate

C11H16O2S — CID 176838352

IUPACethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1ccsc1
InChIInChI=1S/C11H16O2S/c1-4-13-10(12)11(2,3)7-9-5-6-14-8-9/h5-6,8H,4,7H2,1-3H3
InChIKeyGHIXFYHDBQOLMV-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.88
Rot. Bonds4

About ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate

ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate (PubChem CID 176838352) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate.

Molecular Properties

Compound Nameethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
PubChem CID176838352
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate
SMILESCCOC(=O)C(C)(C)Cc1ccsc1
InChIInChI=1S/C11H16O2S/c1-4-13-10(12)11(2,3)7-9-5-6-14-8-9/h5-6,8H,4,7H2,1-3H3
InChIKeyGHIXFYHDBQOLMV-UHFFFAOYSA-N
XLogP2.88
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.31
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl (2R)-2-amino-2-methyl-3-thiophen-3-ylpropanoate
CID 164676208
ethyl 2,2-dimethyl-3-(4-sulfanylphenyl)propanoate
CID 4114055
2-[4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)phenyl]acetic acid
CID 45116515
ethyl 3-(3-ethylphenyl)-2,2-dimethylpropanoate
CID 129262497
ethyl 3-[4-(2-bromoethyl)phenyl]-2,2-dimethylpropanoate
CID 19957550
methyl 4-(3-ethoxy-2,2-dimethyl-3-oxopropyl)benzoate
CID 125467449
2-thiophen-3-ylethyl 2-bromo-2-methylpropanoate
CID 86077032
ethyl 3-[4-(4-acetylphenyl)sulfanylphenyl]-2,2-dimethylpropanoate
CID 59753140
4-amino-3,3-dimethyl-1-thiophen-3-ylbutan-2-one
CID 116600113
ethyl (2R)-2-amino-3-(thiophen-3-ylmethylsulfanyl)propanoate;hydrochloride
CID 70050788
2-methyl-2-(thiophen-3-ylmethyl)butan-1-amine
CID 62723704
ethyl 2-[methyl(thiophen-3-ylmethyl)amino]butanoate
CID 64660856

Frequently Asked Questions

What is the IUPAC name of ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate?
The IUPAC name of ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate (CID 176838352) is ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate.
What is the SMILES notation for ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate?
The canonical SMILES for ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate is CCOC(=O)C(C)(C)Cc1ccsc1.
What is the InChIKey of ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate?
The InChIKey is GHIXFYHDBQOLMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-4-13-10(12)11(2,3)7-9-5-6-14-8-9/h5-6,8H,4,7H2,1-3H3.
What are the key properties of ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate?
ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate has a molecular weight of 212.31 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,2-dimethyl-3-thiophen-3-ylpropanoate is sourced from PubChem (CID 176838352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).