pentyl thiophene-2-carboxylate

C10H14O2S — CID 574114

IUPACpentyl thiophene-2-carboxylate
SMILESCCCCCOC(=O)c1cccs1
InChIInChI=1S/C10H14O2S/c1-2-3-4-7-12-10(11)9-6-5-8-13-9/h5-6,8H,2-4,7H2,1H3
InChIKeyJXFYSKBUOFPGIW-UHFFFAOYSA-N
MW198.29 g/mol
LogP3.10
Rot. Bonds5

About pentyl thiophene-2-carboxylate

pentyl thiophene-2-carboxylate (PubChem CID 574114) has the molecular formula C10H14O2S and a molecular weight of 198.29 g/mol. Its IUPAC name is pentyl thiophene-2-carboxylate.

Molecular Properties

Compound Namepentyl thiophene-2-carboxylate
PubChem CID574114
Molecular FormulaC10H14O2S
Molecular Weight198.29 g/mol
Exact Mass198.07
IUPAC Namepentyl thiophene-2-carboxylate
SMILESCCCCCOC(=O)c1cccs1
InChIInChI=1S/C10H14O2S/c1-2-3-4-7-12-10(11)9-6-5-8-13-9/h5-6,8H,2-4,7H2,1H3
InChIKeyJXFYSKBUOFPGIW-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.29
LogP ≤ 53.10
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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Frequently Asked Questions

What is the IUPAC name of pentyl thiophene-2-carboxylate?
The IUPAC name of pentyl thiophene-2-carboxylate (CID 574114) is pentyl thiophene-2-carboxylate.
What is the SMILES notation for pentyl thiophene-2-carboxylate?
The canonical SMILES for pentyl thiophene-2-carboxylate is CCCCCOC(=O)c1cccs1.
What is the InChIKey of pentyl thiophene-2-carboxylate?
The InChIKey is JXFYSKBUOFPGIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14O2S/c1-2-3-4-7-12-10(11)9-6-5-8-13-9/h5-6,8H,2-4,7H2,1H3.
What are the key properties of pentyl thiophene-2-carboxylate?
pentyl thiophene-2-carboxylate has a molecular weight of 198.29 g/mol, XLogP of 3.10, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for pentyl thiophene-2-carboxylate is sourced from PubChem (CID 574114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).