ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate

C13H14O2S — CID 10444040

IUPACethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)SCC1
InChIInChI=1S/C13H14O2S/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyJHZVURZTRAZFKV-UHFFFAOYSA-N
MW234.32 g/mol
LogP3.10
Rot. Bonds3

About ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate

ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate (PubChem CID 10444040) has the molecular formula C13H14O2S and a molecular weight of 234.32 g/mol. Its IUPAC name is ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate
PubChem CID10444040
Molecular FormulaC13H14O2S
Molecular Weight234.32 g/mol
Exact Mass234.07
IUPAC Nameethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate
SMILESCCOC(=O)C1=C(c2ccccc2)SCC1
InChIInChI=1S/C13H14O2S/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3
InChIKeyJHZVURZTRAZFKV-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.32
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate?
The IUPAC name of ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate (CID 10444040) is ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate.
What is the SMILES notation for ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate?
The canonical SMILES for ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate is CCOC(=O)C1=C(c2ccccc2)SCC1.
What is the InChIKey of ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate?
The InChIKey is JHZVURZTRAZFKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O2S/c1-2-15-13(14)11-8-9-16-12(11)10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3.
What are the key properties of ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate?
ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate has a molecular weight of 234.32 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-phenyl-2,3-dihydrothiophene-4-carboxylate is sourced from PubChem (CID 10444040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).