3-(3-methoxythiophen-2-yl)prop-2-ynoic acid

C8H6O3S — CID 81128710

IUPAC3-(3-methoxythiophen-2-yl)prop-2-ynoic acid
SMILESCOc1ccsc1C#CC(=O)O
InChIInChI=1S/C8H6O3S/c1-11-6-4-5-12-7(6)2-3-8(9)10/h4-5H,1H3,(H,9,10)
InChIKeyOXCUVVYFMJUYSR-UHFFFAOYSA-N
MW182.20 g/mol
LogP1.19
Rot. Bonds1

About 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid

3-(3-methoxythiophen-2-yl)prop-2-ynoic acid (PubChem CID 81128710) has the molecular formula C8H6O3S and a molecular weight of 182.20 g/mol. Its IUPAC name is 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid.

Molecular Properties

Compound Name3-(3-methoxythiophen-2-yl)prop-2-ynoic acid
PubChem CID81128710
Molecular FormulaC8H6O3S
Molecular Weight182.20 g/mol
Exact Mass182.00
IUPAC Name3-(3-methoxythiophen-2-yl)prop-2-ynoic acid
SMILESCOc1ccsc1C#CC(=O)O
InChIInChI=1S/C8H6O3S/c1-11-6-4-5-12-7(6)2-3-8(9)10/h4-5H,1H3,(H,9,10)
InChIKeyOXCUVVYFMJUYSR-UHFFFAOYSA-N
XLogP1.19
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.20
LogP ≤ 51.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid?
The IUPAC name of 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid (CID 81128710) is 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid.
What is the SMILES notation for 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid?
The canonical SMILES for 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid is COc1ccsc1C#CC(=O)O.
What is the InChIKey of 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid?
The InChIKey is OXCUVVYFMJUYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6O3S/c1-11-6-4-5-12-7(6)2-3-8(9)10/h4-5H,1H3,(H,9,10).
What are the key properties of 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid?
3-(3-methoxythiophen-2-yl)prop-2-ynoic acid has a molecular weight of 182.20 g/mol, XLogP of 1.19, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methoxythiophen-2-yl)prop-2-ynoic acid is sourced from PubChem (CID 81128710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).