butyl 4-hydroxythiophene-2-carboxylate

C9H12O3S — CID 172999954

IUPACbutyl 4-hydroxythiophene-2-carboxylate
SMILESCCCCOC(=O)c1cc(O)cs1
InChIInChI=1S/C9H12O3S/c1-2-3-4-12-9(11)8-5-7(10)6-13-8/h5-6,10H,2-4H2,1H3
InChIKeyDBUORLLQXHGIJH-UHFFFAOYSA-N
MW200.26 g/mol
LogP2.41
Rot. Bonds4

About butyl 4-hydroxythiophene-2-carboxylate

butyl 4-hydroxythiophene-2-carboxylate (PubChem CID 172999954) has the molecular formula C9H12O3S and a molecular weight of 200.26 g/mol. Its IUPAC name is butyl 4-hydroxythiophene-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-hydroxythiophene-2-carboxylate
PubChem CID172999954
Molecular FormulaC9H12O3S
Molecular Weight200.26 g/mol
Exact Mass200.05
IUPAC Namebutyl 4-hydroxythiophene-2-carboxylate
SMILESCCCCOC(=O)c1cc(O)cs1
InChIInChI=1S/C9H12O3S/c1-2-3-4-12-9(11)8-5-7(10)6-13-8/h5-6,10H,2-4H2,1H3
InChIKeyDBUORLLQXHGIJH-UHFFFAOYSA-N
XLogP2.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.26
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
butyl 4-hydroxy-1,3-thiazole-2-carboxylate
CID 172999884
butyl 4-hydroxy(1,2,3,4,5,6-13C6)cyclohexa-1,3,5-triene-1-carboxylate
CID 117065204
propyl 4-(trifluoromethyl)thiophene-2-carboxylate
CID 18434668
butyl 2,4,5-trihydroxybenzoate
CID 139941755
butyl 5-acetamidothiophene-2-carboxylate
CID 112725025
(4-methoxy-4-oxobutyl) 4-(hexadecylamino)thiophene-2-carboxylate
CID 70600182
heptyl thiophene-2-carboxylate
CID 574115
butyl 4-oxo-1H-pyridine-2-carboxylate
CID 90255267
bis(dibutyl benzene-1,4-dicarboxylate);hydrogen peroxide
CID 175173285
butyl 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 78915216
butyl 5-(bromomethyl)thiophene-2-carboxylate
CID 90291128

Frequently Asked Questions

What is the IUPAC name of butyl 4-hydroxythiophene-2-carboxylate?
The IUPAC name of butyl 4-hydroxythiophene-2-carboxylate (CID 172999954) is butyl 4-hydroxythiophene-2-carboxylate.
What is the SMILES notation for butyl 4-hydroxythiophene-2-carboxylate?
The canonical SMILES for butyl 4-hydroxythiophene-2-carboxylate is CCCCOC(=O)c1cc(O)cs1.
What is the InChIKey of butyl 4-hydroxythiophene-2-carboxylate?
The InChIKey is DBUORLLQXHGIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O3S/c1-2-3-4-12-9(11)8-5-7(10)6-13-8/h5-6,10H,2-4H2,1H3.
What are the key properties of butyl 4-hydroxythiophene-2-carboxylate?
butyl 4-hydroxythiophene-2-carboxylate has a molecular weight of 200.26 g/mol, XLogP of 2.41, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-hydroxythiophene-2-carboxylate is sourced from PubChem (CID 172999954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).