5-(2,5-dimethylthiophen-3-yl)pentanoate

C11H15O2S- — CID 28940442

IUPAC5-(2,5-dimethylthiophen-3-yl)pentanoate
SMILESCc1cc(CCCCC(=O)[O-])c(C)s1
InChIInChI=1S/C11H16O2S/c1-8-7-10(9(2)14-8)5-3-4-6-11(12)13/h7H,3-6H2,1-2H3,(H,12,13)/p-1
InChIKeyQUCFZATXUFGBDC-UHFFFAOYSA-M
MW211.31 g/mol
LogP1.83
Rot. Bonds5

About 5-(2,5-dimethylthiophen-3-yl)pentanoate

5-(2,5-dimethylthiophen-3-yl)pentanoate (PubChem CID 28940442) has the molecular formula C11H15O2S- and a molecular weight of 211.31 g/mol. Its IUPAC name is 5-(2,5-dimethylthiophen-3-yl)pentanoate.

Molecular Properties

Compound Name5-(2,5-dimethylthiophen-3-yl)pentanoate
PubChem CID28940442
Molecular FormulaC11H15O2S-
Molecular Weight211.31 g/mol
Exact Mass211.08
IUPAC Name5-(2,5-dimethylthiophen-3-yl)pentanoate
SMILESCc1cc(CCCCC(=O)[O-])c(C)s1
InChIInChI=1S/C11H16O2S/c1-8-7-10(9(2)14-8)5-3-4-6-11(12)13/h7H,3-6H2,1-2H3,(H,12,13)/p-1
InChIKeyQUCFZATXUFGBDC-UHFFFAOYSA-M
XLogP1.83
TPSA40.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.31
LogP ≤ 51.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dimethylthiophen-3-yl)pentanoate?
The IUPAC name of 5-(2,5-dimethylthiophen-3-yl)pentanoate (CID 28940442) is 5-(2,5-dimethylthiophen-3-yl)pentanoate.
What is the SMILES notation for 5-(2,5-dimethylthiophen-3-yl)pentanoate?
The canonical SMILES for 5-(2,5-dimethylthiophen-3-yl)pentanoate is Cc1cc(CCCCC(=O)[O-])c(C)s1.
What is the InChIKey of 5-(2,5-dimethylthiophen-3-yl)pentanoate?
The InChIKey is QUCFZATXUFGBDC-UHFFFAOYSA-M. The full InChI is InChI=1S/C11H16O2S/c1-8-7-10(9(2)14-8)5-3-4-6-11(12)13/h7H,3-6H2,1-2H3,(H,12,13)/p-1.
What are the key properties of 5-(2,5-dimethylthiophen-3-yl)pentanoate?
5-(2,5-dimethylthiophen-3-yl)pentanoate has a molecular weight of 211.31 g/mol, XLogP of 1.83, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dimethylthiophen-3-yl)pentanoate is sourced from PubChem (CID 28940442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).