methyl 4-thiophen-3-ylbenzoate

C12H10O2S — CID 4130332

IUPACmethyl 4-thiophen-3-ylbenzoate
SMILESCOC(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C12H10O2S/c1-14-12(13)10-4-2-9(3-5-10)11-6-7-15-8-11/h2-8H,1H3
InChIKeyNTBKCEONBLOPPY-UHFFFAOYSA-N
MW218.28 g/mol
LogP3.20
Rot. Bonds2

About methyl 4-thiophen-3-ylbenzoate

methyl 4-thiophen-3-ylbenzoate (PubChem CID 4130332) has the molecular formula C12H10O2S and a molecular weight of 218.28 g/mol. Its IUPAC name is methyl 4-thiophen-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 4-thiophen-3-ylbenzoate
PubChem CID4130332
Molecular FormulaC12H10O2S
Molecular Weight218.28 g/mol
Exact Mass218.04
IUPAC Namemethyl 4-thiophen-3-ylbenzoate
SMILESCOC(=O)c1ccc(-c2ccsc2)cc1
InChIInChI=1S/C12H10O2S/c1-14-12(13)10-4-2-9(3-5-10)11-6-7-15-8-11/h2-8H,1H3
InChIKeyNTBKCEONBLOPPY-UHFFFAOYSA-N
XLogP3.20
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl 4-thiophen-3-ylbenzoate?
The IUPAC name of methyl 4-thiophen-3-ylbenzoate (CID 4130332) is methyl 4-thiophen-3-ylbenzoate.
What is the SMILES notation for methyl 4-thiophen-3-ylbenzoate?
The canonical SMILES for methyl 4-thiophen-3-ylbenzoate is COC(=O)c1ccc(-c2ccsc2)cc1.
What is the InChIKey of methyl 4-thiophen-3-ylbenzoate?
The InChIKey is NTBKCEONBLOPPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10O2S/c1-14-12(13)10-4-2-9(3-5-10)11-6-7-15-8-11/h2-8H,1H3.
What are the key properties of methyl 4-thiophen-3-ylbenzoate?
methyl 4-thiophen-3-ylbenzoate has a molecular weight of 218.28 g/mol, XLogP of 3.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-thiophen-3-ylbenzoate is sourced from PubChem (CID 4130332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).