2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid

C8H7FO2S — CID 79726468

IUPAC2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccc(C=C(F)C(=O)O)s1
InChIInChI=1S/C8H7FO2S/c1-5-2-3-6(12-5)4-7(9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyCOGOGEBPLXWNQK-UHFFFAOYSA-N
MW186.21 g/mol
LogP2.45
Rot. Bonds2

About 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid

2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid (PubChem CID 79726468) has the molecular formula C8H7FO2S and a molecular weight of 186.21 g/mol. Its IUPAC name is 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid.

Molecular Properties

Compound Name2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid
PubChem CID79726468
Molecular FormulaC8H7FO2S
Molecular Weight186.21 g/mol
Exact Mass186.02
IUPAC Name2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid
SMILESCc1ccc(C=C(F)C(=O)O)s1
InChIInChI=1S/C8H7FO2S/c1-5-2-3-6(12-5)4-7(9)8(10)11/h2-4H,1H3,(H,10,11)
InChIKeyCOGOGEBPLXWNQK-UHFFFAOYSA-N
XLogP2.45
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.21
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid?
The IUPAC name of 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid (CID 79726468) is 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid.
What is the SMILES notation for 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid?
The canonical SMILES for 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid is Cc1ccc(C=C(F)C(=O)O)s1.
What is the InChIKey of 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid?
The InChIKey is COGOGEBPLXWNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7FO2S/c1-5-2-3-6(12-5)4-7(9)8(10)11/h2-4H,1H3,(H,10,11).
What are the key properties of 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid?
2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid has a molecular weight of 186.21 g/mol, XLogP of 2.45, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-3-(5-methylthiophen-2-yl)prop-2-enoic acid is sourced from PubChem (CID 79726468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).