2-thiophen-3-ylethyl 4-bromobenzoate

C13H11BrO2S — CID 134945045

IUPAC2-thiophen-3-ylethyl 4-bromobenzoate
SMILESO=C(OCCc1ccsc1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrO2S/c14-12-3-1-11(2-4-12)13(15)16-7-5-10-6-8-17-9-10/h1-4,6,8-9H,5,7H2
InChIKeyNEQQZJALBMTYPA-UHFFFAOYSA-N
MW311.20 g/mol
LogP3.91
Rot. Bonds4

About 2-thiophen-3-ylethyl 4-bromobenzoate

2-thiophen-3-ylethyl 4-bromobenzoate (PubChem CID 134945045) has the molecular formula C13H11BrO2S and a molecular weight of 311.20 g/mol. Its IUPAC name is 2-thiophen-3-ylethyl 4-bromobenzoate.

Molecular Properties

Compound Name2-thiophen-3-ylethyl 4-bromobenzoate
PubChem CID134945045
Molecular FormulaC13H11BrO2S
Molecular Weight311.20 g/mol
Exact Mass309.97
IUPAC Name2-thiophen-3-ylethyl 4-bromobenzoate
SMILESO=C(OCCc1ccsc1)c1ccc(Br)cc1
InChIInChI=1S/C13H11BrO2S/c14-12-3-1-11(2-4-12)13(15)16-7-5-10-6-8-17-9-10/h1-4,6,8-9H,5,7H2
InChIKeyNEQQZJALBMTYPA-UHFFFAOYSA-N
XLogP3.91
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.20
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-ylethyl 4-bromobenzoate?
The IUPAC name of 2-thiophen-3-ylethyl 4-bromobenzoate (CID 134945045) is 2-thiophen-3-ylethyl 4-bromobenzoate.
What is the SMILES notation for 2-thiophen-3-ylethyl 4-bromobenzoate?
The canonical SMILES for 2-thiophen-3-ylethyl 4-bromobenzoate is O=C(OCCc1ccsc1)c1ccc(Br)cc1.
What is the InChIKey of 2-thiophen-3-ylethyl 4-bromobenzoate?
The InChIKey is NEQQZJALBMTYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2S/c14-12-3-1-11(2-4-12)13(15)16-7-5-10-6-8-17-9-10/h1-4,6,8-9H,5,7H2.
What are the key properties of 2-thiophen-3-ylethyl 4-bromobenzoate?
2-thiophen-3-ylethyl 4-bromobenzoate has a molecular weight of 311.20 g/mol, XLogP of 3.91, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-ylethyl 4-bromobenzoate is sourced from PubChem (CID 134945045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).