2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene

C12H17BrS — CID 102642284

IUPAC2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene
SMILESC=CC(C)(CBr)Cc1ccc(CC)s1
InChIInChI=1S/C12H17BrS/c1-4-10-6-7-11(14-10)8-12(3,5-2)9-13/h5-7H,2,4,8-9H2,1,3H3
InChIKeyXZCZDKBFBWFMQM-UHFFFAOYSA-N
MW273.24 g/mol
LogP4.44
Rot. Bonds5

About 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene

2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene (PubChem CID 102642284) has the molecular formula C12H17BrS and a molecular weight of 273.24 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene
PubChem CID102642284
Molecular FormulaC12H17BrS
Molecular Weight273.24 g/mol
Exact Mass272.02
IUPAC Name2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene
SMILESC=CC(C)(CBr)Cc1ccc(CC)s1
InChIInChI=1S/C12H17BrS/c1-4-10-6-7-11(14-10)8-12(3,5-2)9-13/h5-7H,2,4,8-9H2,1,3H3
InChIKeyXZCZDKBFBWFMQM-UHFFFAOYSA-N
XLogP4.44
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.24
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(chloromethyl)-2-methylbut-3-enyl]-5-ethylthiophene
CID 102642093
2,5-diethylthiophene
CID 521294
2-[2-benzyl-3-bromo-2-(bromomethyl)propyl]-5-ethylthiophene
CID 79453193
2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,3-dimethylbenzene
CID 102642324
1-(5-ethylthiophen-2-yl)-2,3-dimethylbutan-2-amine
CID 62622020
1-bromo-2-[2-(bromomethyl)-2-methylbut-3-enyl]benzene
CID 102642227
2-[2-(bromomethyl)-2-methylbut-3-enyl]-1,3-difluorobenzene
CID 102642184
2-(5-ethylthiophen-2-yl)acetaldehyde
CID 63967769
2-(4-bromophenyl)-1-(5-ethylthiophen-2-yl)propan-2-amine
CID 55096063
2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene
CID 83142800
2-(2-bromophenyl)-1-(5-ethylthiophen-2-yl)propan-2-amine
CID 62620893
2-bromo-4-[2-(bromomethyl)-2-methylbut-3-enyl]-1-fluorobenzene
CID 102642170

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene?
The IUPAC name of 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene (CID 102642284) is 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene.
What is the SMILES notation for 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene?
The canonical SMILES for 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene is C=CC(C)(CBr)Cc1ccc(CC)s1.
What is the InChIKey of 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene?
The InChIKey is XZCZDKBFBWFMQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrS/c1-4-10-6-7-11(14-10)8-12(3,5-2)9-13/h5-7H,2,4,8-9H2,1,3H3.
What are the key properties of 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene?
2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene has a molecular weight of 273.24 g/mol, XLogP of 4.44, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-2-methylbut-3-enyl]-5-ethylthiophene is sourced from PubChem (CID 102642284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).