2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene

C11H15BrS — CID 81158372

IUPAC2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)C2CCC2)s1
InChIInChI=1S/C11H15BrS/c1-7-6-8(2)13-11(7)10(12)9-4-3-5-9/h6,9-10H,3-5H2,1-2H3
InChIKeyXVXDFDIOJJCTME-UHFFFAOYSA-N
MW259.21 g/mol
LogP4.60
Rot. Bonds2

About 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene

2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene (PubChem CID 81158372) has the molecular formula C11H15BrS and a molecular weight of 259.21 g/mol. Its IUPAC name is 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene.

Molecular Properties

Compound Name2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene
PubChem CID81158372
Molecular FormulaC11H15BrS
Molecular Weight259.21 g/mol
Exact Mass258.01
IUPAC Name2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene
SMILESCc1cc(C)c(C(Br)C2CCC2)s1
InChIInChI=1S/C11H15BrS/c1-7-6-8(2)13-11(7)10(12)9-4-3-5-9/h6,9-10H,3-5H2,1-2H3
InChIKeyXVXDFDIOJJCTME-UHFFFAOYSA-N
XLogP4.60
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.21
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene?
The IUPAC name of 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene (CID 81158372) is 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene.
What is the SMILES notation for 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene?
The canonical SMILES for 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene is Cc1cc(C)c(C(Br)C2CCC2)s1.
What is the InChIKey of 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene?
The InChIKey is XVXDFDIOJJCTME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrS/c1-7-6-8(2)13-11(7)10(12)9-4-3-5-9/h6,9-10H,3-5H2,1-2H3.
What are the key properties of 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene?
2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene has a molecular weight of 259.21 g/mol, XLogP of 4.60, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo(cyclobutyl)methyl]-3,5-dimethylthiophene is sourced from PubChem (CID 81158372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).