methyl 3-thiophen-2-ylpropanoate

C8H10O2S — CID 566367

IUPACmethyl 3-thiophen-2-ylpropanoate
SMILESCOC(=O)CCc1cccs1
InChIInChI=1S/C8H10O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h2-3,6H,4-5H2,1H3
InChIKeyUSTRJLXKHMURIF-UHFFFAOYSA-N
MW170.23 g/mol
LogP1.85
Rot. Bonds3

About methyl 3-thiophen-2-ylpropanoate

methyl 3-thiophen-2-ylpropanoate (PubChem CID 566367) has the molecular formula C8H10O2S and a molecular weight of 170.23 g/mol. Its IUPAC name is methyl 3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-thiophen-2-ylpropanoate
PubChem CID566367
Molecular FormulaC8H10O2S
Molecular Weight170.23 g/mol
Exact Mass170.04
IUPAC Namemethyl 3-thiophen-2-ylpropanoate
SMILESCOC(=O)CCc1cccs1
InChIInChI=1S/C8H10O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h2-3,6H,4-5H2,1H3
InChIKeyUSTRJLXKHMURIF-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.23
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-thiophen-2-ylpropanoate (CID 566367) is methyl 3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-thiophen-2-ylpropanoate is COC(=O)CCc1cccs1.
What is the InChIKey of methyl 3-thiophen-2-ylpropanoate?
The InChIKey is USTRJLXKHMURIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10O2S/c1-10-8(9)5-4-7-3-2-6-11-7/h2-3,6H,4-5H2,1H3.
What are the key properties of methyl 3-thiophen-2-ylpropanoate?
methyl 3-thiophen-2-ylpropanoate has a molecular weight of 170.23 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-thiophen-2-ylpropanoate is sourced from PubChem (CID 566367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).