ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate

C11H14O2S — CID 143295703

IUPACethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)C1SCC2=C1C=CCC2
InChIInChI=1S/C11H14O2S/c1-2-13-11(12)10-9-6-4-3-5-8(9)7-14-10/h4,6,10H,2-3,5,7H2,1H3
InChIKeyXILLMBCQIQZDDZ-UHFFFAOYSA-N
MW210.30 g/mol
LogP2.31
Rot. Bonds2

About ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate

ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate (PubChem CID 143295703) has the molecular formula C11H14O2S and a molecular weight of 210.30 g/mol. Its IUPAC name is ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate
PubChem CID143295703
Molecular FormulaC11H14O2S
Molecular Weight210.30 g/mol
Exact Mass210.07
IUPAC Nameethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate
SMILESCCOC(=O)C1SCC2=C1C=CCC2
InChIInChI=1S/C11H14O2S/c1-2-13-11(12)10-9-6-4-3-5-8(9)7-14-10/h4,6,10H,2-3,5,7H2,1H3
InChIKeyXILLMBCQIQZDDZ-UHFFFAOYSA-N
XLogP2.31
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.30
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate?
The IUPAC name of ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate (CID 143295703) is ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate.
What is the SMILES notation for ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate?
The canonical SMILES for ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate is CCOC(=O)C1SCC2=C1C=CCC2.
What is the InChIKey of ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate?
The InChIKey is XILLMBCQIQZDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14O2S/c1-2-13-11(12)10-9-6-4-3-5-8(9)7-14-10/h4,6,10H,2-3,5,7H2,1H3.
What are the key properties of ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate?
ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate has a molecular weight of 210.30 g/mol, XLogP of 2.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,4,5-tetrahydro-2-benzothiophene-1-carboxylate is sourced from PubChem (CID 143295703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).