(2,4-dimethylthiophen-3-yl) propanoate

C9H12O2S — CID 57180264

IUPAC(2,4-dimethylthiophen-3-yl) propanoate
SMILESCCC(=O)Oc1c(C)csc1C
InChIInChI=1S/C9H12O2S/c1-4-8(10)11-9-6(2)5-12-7(9)3/h5H,4H2,1-3H3
InChIKeyZBQPLNXQDJJIQQ-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.68
Rot. Bonds2

About (2,4-dimethylthiophen-3-yl) propanoate

(2,4-dimethylthiophen-3-yl) propanoate (PubChem CID 57180264) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is (2,4-dimethylthiophen-3-yl) propanoate.

Molecular Properties

Compound Name(2,4-dimethylthiophen-3-yl) propanoate
PubChem CID57180264
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Name(2,4-dimethylthiophen-3-yl) propanoate
SMILESCCC(=O)Oc1c(C)csc1C
InChIInChI=1S/C9H12O2S/c1-4-8(10)11-9-6(2)5-12-7(9)3/h5H,4H2,1-3H3
InChIKeyZBQPLNXQDJJIQQ-UHFFFAOYSA-N
XLogP2.68
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2,4-dimethylthiophen-3-yl) propanoate?
The IUPAC name of (2,4-dimethylthiophen-3-yl) propanoate (CID 57180264) is (2,4-dimethylthiophen-3-yl) propanoate.
What is the SMILES notation for (2,4-dimethylthiophen-3-yl) propanoate?
The canonical SMILES for (2,4-dimethylthiophen-3-yl) propanoate is CCC(=O)Oc1c(C)csc1C.
What is the InChIKey of (2,4-dimethylthiophen-3-yl) propanoate?
The InChIKey is ZBQPLNXQDJJIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-4-8(10)11-9-6(2)5-12-7(9)3/h5H,4H2,1-3H3.
What are the key properties of (2,4-dimethylthiophen-3-yl) propanoate?
(2,4-dimethylthiophen-3-yl) propanoate has a molecular weight of 184.26 g/mol, XLogP of 2.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2,4-dimethylthiophen-3-yl) propanoate is sourced from PubChem (CID 57180264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).