4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid

C9H8O3S — CID 121207956

IUPAC4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid
SMILESC#CCOc1c(C)csc1C(=O)O
InChIInChI=1S/C9H8O3S/c1-3-4-12-7-6(2)5-13-8(7)9(10)11/h1,5H,4H2,2H3,(H,10,11)
InChIKeyBHECGBYZGNXNKJ-UHFFFAOYSA-N
MW196.23 g/mol
LogP1.77
Rot. Bonds3

About 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid

4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid (PubChem CID 121207956) has the molecular formula C9H8O3S and a molecular weight of 196.23 g/mol. Its IUPAC name is 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid
PubChem CID121207956
Molecular FormulaC9H8O3S
Molecular Weight196.23 g/mol
Exact Mass196.02
IUPAC Name4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid
SMILESC#CCOc1c(C)csc1C(=O)O
InChIInChI=1S/C9H8O3S/c1-3-4-12-7-6(2)5-13-8(7)9(10)11/h1,5H,4H2,2H3,(H,10,11)
InChIKeyBHECGBYZGNXNKJ-UHFFFAOYSA-N
XLogP1.77
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.23
LogP ≤ 51.77
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 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid?
The IUPAC name of 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid (CID 121207956) is 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid.
What is the SMILES notation for 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid?
The canonical SMILES for 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid is C#CCOc1c(C)csc1C(=O)O.
What is the InChIKey of 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid?
The InChIKey is BHECGBYZGNXNKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O3S/c1-3-4-12-7-6(2)5-13-8(7)9(10)11/h1,5H,4H2,2H3,(H,10,11).
What are the key properties of 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid?
4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid has a molecular weight of 196.23 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-prop-2-ynoxythiophene-2-carboxylic acid is sourced from PubChem (CID 121207956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).