2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene

C13H21BrS — CID 83142800

IUPAC2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene
SMILESCCc1ccc(CC(CBr)C(C)(C)C)s1
InChIInChI=1S/C13H21BrS/c1-5-11-6-7-12(15-11)8-10(9-14)13(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyJIFQMVUBBLQCQB-UHFFFAOYSA-N
MW289.28 g/mol
LogP4.91
Rot. Bonds4

About 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene

2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene (PubChem CID 83142800) has the molecular formula C13H21BrS and a molecular weight of 289.28 g/mol. Its IUPAC name is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene
PubChem CID83142800
Molecular FormulaC13H21BrS
Molecular Weight289.28 g/mol
Exact Mass288.05
IUPAC Name2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene
SMILESCCc1ccc(CC(CBr)C(C)(C)C)s1
InChIInChI=1S/C13H21BrS/c1-5-11-6-7-12(15-11)8-10(9-14)13(2,3)4/h6-7,10H,5,8-9H2,1-4H3
InChIKeyJIFQMVUBBLQCQB-UHFFFAOYSA-N
XLogP4.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.28
LogP ≤ 54.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

2,5-diethylthiophene
CID 521294
1-(5-ethylthiophen-2-yl)-3,3-dimethylpentan-2-amine
CID 115842630
2-[3-bromo-2-(4-chlorophenyl)propyl]-5-ethylthiophene
CID 79434857
3-ethyl-1-(5-ethylthiophen-2-yl)pentan-2-amine
CID 115842663
2-[3-bromo-2-(2-chlorophenyl)propyl]-5-ethylthiophene
CID 79454711
2-[3-bromo-2-(2-fluorophenyl)propyl]-5-ethylthiophene
CID 79455155
N-ethyl-1-(5-ethylthiophen-2-yl)-3-methylbutan-2-amine
CID 62600764
1-(5-ethylthiophen-2-yl)-4,5,5-trimethylhexan-2-one
CID 114967772
[3-(5-ethylthiophen-2-yl)-1,1,1-trifluoropropan-2-yl]hydrazine
CID 105215725
1-(5-ethylthiophen-2-yl)-2,3-dimethylbutan-2-amine
CID 62622020
2-(1-chloro-2,2-dimethylpropyl)-5-ethylthiophene
CID 63430858
2-N-ethyl-1-(5-ethylthiophen-2-yl)-3-N,3-N,3-trimethylbutane-2,3-diamine
CID 79052816

Frequently Asked Questions

What is the IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene?
The IUPAC name of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene (CID 83142800) is 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene.
What is the SMILES notation for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene?
The canonical SMILES for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene is CCc1ccc(CC(CBr)C(C)(C)C)s1.
What is the InChIKey of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene?
The InChIKey is JIFQMVUBBLQCQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21BrS/c1-5-11-6-7-12(15-11)8-10(9-14)13(2,3)4/h6-7,10H,5,8-9H2,1-4H3.
What are the key properties of 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene?
2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene has a molecular weight of 289.28 g/mol, XLogP of 4.91, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(bromomethyl)-3,3-dimethylbutyl]-5-ethylthiophene is sourced from PubChem (CID 83142800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).