ethyl 5-hexylthiophene-2-carboxylate

C13H20O2S — CID 142697334

IUPACethyl 5-hexylthiophene-2-carboxylate
SMILESCCCCCCc1ccc(C(=O)OCC)s1
InChIInChI=1S/C13H20O2S/c1-3-5-6-7-8-11-9-10-12(16-11)13(14)15-4-2/h9-10H,3-8H2,1-2H3
InChIKeyKNZKHYMHJGZKMP-UHFFFAOYSA-N
MW240.37 g/mol
LogP4.05
Rot. Bonds7

About ethyl 5-hexylthiophene-2-carboxylate

ethyl 5-hexylthiophene-2-carboxylate (PubChem CID 142697334) has the molecular formula C13H20O2S and a molecular weight of 240.37 g/mol. Its IUPAC name is ethyl 5-hexylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-hexylthiophene-2-carboxylate
PubChem CID142697334
Molecular FormulaC13H20O2S
Molecular Weight240.37 g/mol
Exact Mass240.12
IUPAC Nameethyl 5-hexylthiophene-2-carboxylate
SMILESCCCCCCc1ccc(C(=O)OCC)s1
InChIInChI=1S/C13H20O2S/c1-3-5-6-7-8-11-9-10-12(16-11)13(14)15-4-2/h9-10H,3-8H2,1-2H3
InChIKeyKNZKHYMHJGZKMP-UHFFFAOYSA-N
XLogP4.05
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.37
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-(8-hydroxyoctyl)thiophene-2-carboxylate
CID 67485458
ethyl 5-(5-hydroxy-4-methylpentyl)thiophene-2-carboxylate
CID 67485049
2-bromo-1-(5-dodecylthiophen-2-yl)ethanone
CID 102077651
diethyl 2,5-difluoro-3,6-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 158835848
butyl 5-(bromomethyl)thiophene-2-carboxylate
CID 90291128
2-(5-ethoxycarbonylthiophen-2-yl)ethanethioic S-acid
CID 57468309
3-hydroxypropyl 5-propylthiophene-2-carboxylate
CID 139420847
2,5-diheptylthiophene
CID 607114
(5-ethoxycarbonylthiophen-2-yl)methanesulfinic acid
CID 174550421
(5-ethoxycarbonylthiophen-2-yl)methylphosphonic acid
CID 22992397
(5-ethoxycarbonylthiophen-2-yl)methoxy-hydroxy-oxophosphanium
CID 70003605
methyl 5-propylthiophene-2-carboxylate
CID 14933665

Frequently Asked Questions

What is the IUPAC name of ethyl 5-hexylthiophene-2-carboxylate?
The IUPAC name of ethyl 5-hexylthiophene-2-carboxylate (CID 142697334) is ethyl 5-hexylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 5-hexylthiophene-2-carboxylate?
The canonical SMILES for ethyl 5-hexylthiophene-2-carboxylate is CCCCCCc1ccc(C(=O)OCC)s1.
What is the InChIKey of ethyl 5-hexylthiophene-2-carboxylate?
The InChIKey is KNZKHYMHJGZKMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20O2S/c1-3-5-6-7-8-11-9-10-12(16-11)13(14)15-4-2/h9-10H,3-8H2,1-2H3.
What are the key properties of ethyl 5-hexylthiophene-2-carboxylate?
ethyl 5-hexylthiophene-2-carboxylate has a molecular weight of 240.37 g/mol, XLogP of 4.05, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-hexylthiophene-2-carboxylate is sourced from PubChem (CID 142697334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).