ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate

C12H15BrO2S — CID 91066885

IUPACethyl 5-(3-bromothiophen-2-yl)hex-4-enoate
SMILESCCOC(=O)CCC=C(C)c1sccc1Br
InChIInChI=1S/C12H15BrO2S/c1-3-15-11(14)6-4-5-9(2)12-10(13)7-8-16-12/h5,7-8H,3-4,6H2,1-2H3
InChIKeyARCJBXVPTCTOCV-UHFFFAOYSA-N
MW303.22 g/mol
LogP4.26
Rot. Bonds5

About ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate

ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate (PubChem CID 91066885) has the molecular formula C12H15BrO2S and a molecular weight of 303.22 g/mol. Its IUPAC name is ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate.

Molecular Properties

Compound Nameethyl 5-(3-bromothiophen-2-yl)hex-4-enoate
PubChem CID91066885
Molecular FormulaC12H15BrO2S
Molecular Weight303.22 g/mol
Exact Mass302.00
IUPAC Nameethyl 5-(3-bromothiophen-2-yl)hex-4-enoate
SMILESCCOC(=O)CCC=C(C)c1sccc1Br
InChIInChI=1S/C12H15BrO2S/c1-3-15-11(14)6-4-5-9(2)12-10(13)7-8-16-12/h5,7-8H,3-4,6H2,1-2H3
InChIKeyARCJBXVPTCTOCV-UHFFFAOYSA-N
XLogP4.26
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.22
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate?
The IUPAC name of ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate (CID 91066885) is ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate.
What is the SMILES notation for ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate?
The canonical SMILES for ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate is CCOC(=O)CCC=C(C)c1sccc1Br.
What is the InChIKey of ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate?
The InChIKey is ARCJBXVPTCTOCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrO2S/c1-3-15-11(14)6-4-5-9(2)12-10(13)7-8-16-12/h5,7-8H,3-4,6H2,1-2H3.
What are the key properties of ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate?
ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate has a molecular weight of 303.22 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-bromothiophen-2-yl)hex-4-enoate is sourced from PubChem (CID 91066885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).