2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene

C11H13BrOS — CID 102413478

IUPAC2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene
SMILESC=CCC(OCC(=C)Br)c1cccs1
InChIInChI=1S/C11H13BrOS/c1-3-5-10(13-8-9(2)12)11-6-4-7-14-11/h3-4,6-7,10H,1-2,5,8H2
InChIKeyOZZIPOBLLSCBRN-UHFFFAOYSA-N
MW273.20 g/mol
LogP4.29
Rot. Bonds6

About 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene

2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene (PubChem CID 102413478) has the molecular formula C11H13BrOS and a molecular weight of 273.20 g/mol. Its IUPAC name is 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene.

Molecular Properties

Compound Name2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene
PubChem CID102413478
Molecular FormulaC11H13BrOS
Molecular Weight273.20 g/mol
Exact Mass271.99
IUPAC Name2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene
SMILESC=CCC(OCC(=C)Br)c1cccs1
InChIInChI=1S/C11H13BrOS/c1-3-5-10(13-8-9(2)12)11-6-4-7-14-11/h3-4,6-7,10H,1-2,5,8H2
InChIKeyOZZIPOBLLSCBRN-UHFFFAOYSA-N
XLogP4.29
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.20
LogP ≤ 54.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene?
The IUPAC name of 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene (CID 102413478) is 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene.
What is the SMILES notation for 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene?
The canonical SMILES for 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene is C=CCC(OCC(=C)Br)c1cccs1.
What is the InChIKey of 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene?
The InChIKey is OZZIPOBLLSCBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrOS/c1-3-5-10(13-8-9(2)12)11-6-4-7-14-11/h3-4,6-7,10H,1-2,5,8H2.
What are the key properties of 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene?
2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene has a molecular weight of 273.20 g/mol, XLogP of 4.29, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-bromoprop-2-enoxy)but-3-enyl]thiophene is sourced from PubChem (CID 102413478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).