5-(propoxymethyl)thiophene-2-carboxylic acid

C9H12O3S — CID 63380315

IUPAC5-(propoxymethyl)thiophene-2-carboxylic acid
SMILESCCCOCc1ccc(C(=O)O)s1
InChIInChI=1S/C9H12O3S/c1-2-5-12-6-7-3-4-8(13-7)9(10)11/h3-4H,2,5-6H2,1H3,(H,10,11)
InChIKeyBKAIRXSPOSTIQP-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.37
Rot. Bonds5

About 5-(propoxymethyl)thiophene-2-carboxylic acid

5-(propoxymethyl)thiophene-2-carboxylic acid (PubChem CID 63380315) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is 5-(propoxymethyl)thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-(propoxymethyl)thiophene-2-carboxylic acid
PubChem CID63380315
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Name5-(propoxymethyl)thiophene-2-carboxylic acid
SMILESCCCOCc1ccc(C(=O)O)s1
InChIInChI=1S/C9H12O3S/c1-2-5-12-6-7-3-4-8(13-7)9(10)11/h3-4H,2,5-6H2,1H3,(H,10,11)
InChIKeyBKAIRXSPOSTIQP-UHFFFAOYSA-N
XLogP2.37
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(hydroperoxymethyl)thiophene-2-carboxylic acid
CID 23563914
2-ethyl-5-(propoxymethyl)thiophene
CID 54508933
5-[(methoxyamino)methyl]thiophene-2-carboxylic acid
CID 103254308
5-[(2-propoxyacetyl)amino]thiophene-2-carboxylic acid
CID 107937745
5-(2-oxopropyl)thiophene-2-carboxylic acid
CID 58339018
5-(pyridin-3-ylmethoxymethyl)thiophene-2-carboxylic acid
CID 83213729
5-[2-[tert-butyl(dimethyl)silyl]oxyethyl]thiophene-2-carboxylic acid
CID 18629051
5-(iodomethyl)thiophene-2-carboxylic acid
CID 89145755
5-[(3-methylcyclohexyl)methoxymethyl]thiophene-2-carboxylic acid
CID 114196960
5-[[[2-(2-ethoxyethoxy)acetyl]amino]methyl]thiophene-2-carboxylic acid
CID 122110493
5-(butylsulfanylmethyl)thiophene-2-carboxylic acid
CID 63378333
5-[(4-chlorophenoxy)methyl]thiophene-2-carboxylic acid
CID 19620512

Frequently Asked Questions

What is the IUPAC name of 5-(propoxymethyl)thiophene-2-carboxylic acid?
The IUPAC name of 5-(propoxymethyl)thiophene-2-carboxylic acid (CID 63380315) is 5-(propoxymethyl)thiophene-2-carboxylic acid.
What is the SMILES notation for 5-(propoxymethyl)thiophene-2-carboxylic acid?
The canonical SMILES for 5-(propoxymethyl)thiophene-2-carboxylic acid is CCCOCc1ccc(C(=O)O)s1.
What is the InChIKey of 5-(propoxymethyl)thiophene-2-carboxylic acid?
The InChIKey is BKAIRXSPOSTIQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-5-12-6-7-3-4-8(13-7)9(10)11/h3-4H,2,5-6H2,1H3,(H,10,11).
What are the key properties of 5-(propoxymethyl)thiophene-2-carboxylic acid?
5-(propoxymethyl)thiophene-2-carboxylic acid has a molecular weight of 200.26 g/mol, XLogP of 2.37, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(propoxymethyl)thiophene-2-carboxylic acid is sourced from PubChem (CID 63380315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).