methyl 5-propylthiophene-2-carboxylate

C9H12O2S — CID 14933665

IUPACmethyl 5-propylthiophene-2-carboxylate
SMILESCCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C9H12O2S/c1-3-4-7-5-6-8(12-7)9(10)11-2/h5-6H,3-4H2,1-2H3
InChIKeyJNVNVFFPIFPCPJ-UHFFFAOYSA-N
MW184.26 g/mol
LogP2.49
Rot. Bonds3

About methyl 5-propylthiophene-2-carboxylate

methyl 5-propylthiophene-2-carboxylate (PubChem CID 14933665) has the molecular formula C9H12O2S and a molecular weight of 184.26 g/mol. Its IUPAC name is methyl 5-propylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-propylthiophene-2-carboxylate
PubChem CID14933665
Molecular FormulaC9H12O2S
Molecular Weight184.26 g/mol
Exact Mass184.06
IUPAC Namemethyl 5-propylthiophene-2-carboxylate
SMILESCCCc1ccc(C(=O)OC)s1
InChIInChI=1S/C9H12O2S/c1-3-4-7-5-6-8(12-7)9(10)11-2/h5-6H,3-4H2,1-2H3
InChIKeyJNVNVFFPIFPCPJ-UHFFFAOYSA-N
XLogP2.49
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.26
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 5-propylthiophene-2-carboxylate?
The IUPAC name of methyl 5-propylthiophene-2-carboxylate (CID 14933665) is methyl 5-propylthiophene-2-carboxylate.
What is the SMILES notation for methyl 5-propylthiophene-2-carboxylate?
The canonical SMILES for methyl 5-propylthiophene-2-carboxylate is CCCc1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-propylthiophene-2-carboxylate?
The InChIKey is JNVNVFFPIFPCPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12O2S/c1-3-4-7-5-6-8(12-7)9(10)11-2/h5-6H,3-4H2,1-2H3.
What are the key properties of methyl 5-propylthiophene-2-carboxylate?
methyl 5-propylthiophene-2-carboxylate has a molecular weight of 184.26 g/mol, XLogP of 2.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-propylthiophene-2-carboxylate is sourced from PubChem (CID 14933665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).