ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate

C11H16O2S — CID 176838273

IUPACethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate
SMILESCCOC(=O)C(C)Cc1cc(C)cs1
InChIInChI=1S/C11H16O2S/c1-4-13-11(12)9(3)6-10-5-8(2)7-14-10/h5,7,9H,4,6H2,1-3H3
InChIKeyVBCNBRYSLCUCDX-UHFFFAOYSA-N
MW212.31 g/mol
LogP2.80
Rot. Bonds4

About ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate

ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate (PubChem CID 176838273) has the molecular formula C11H16O2S and a molecular weight of 212.31 g/mol. Its IUPAC name is ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate.

Molecular Properties

Compound Nameethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate
PubChem CID176838273
Molecular FormulaC11H16O2S
Molecular Weight212.31 g/mol
Exact Mass212.09
IUPAC Nameethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate
SMILESCCOC(=O)C(C)Cc1cc(C)cs1
InChIInChI=1S/C11H16O2S/c1-4-13-11(12)9(3)6-10-5-8(2)7-14-10/h5,7,9H,4,6H2,1-3H3
InChIKeyVBCNBRYSLCUCDX-UHFFFAOYSA-N
XLogP2.80
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 ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate?
The IUPAC name of ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate (CID 176838273) is ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate.
What is the SMILES notation for ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate?
The canonical SMILES for ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate is CCOC(=O)C(C)Cc1cc(C)cs1.
What is the InChIKey of ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate?
The InChIKey is VBCNBRYSLCUCDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16O2S/c1-4-13-11(12)9(3)6-10-5-8(2)7-14-10/h5,7,9H,4,6H2,1-3H3.
What are the key properties of ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate?
ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate has a molecular weight of 212.31 g/mol, XLogP of 2.80, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-3-(4-methylthiophen-2-yl)propanoate is sourced from PubChem (CID 176838273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).