3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene

C17H15BrS — CID 63437623

IUPAC3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(C(Br)c2csc3ccccc23)c(C)c1
InChIInChI=1S/C17H15BrS/c1-11-7-8-13(12(2)9-11)17(18)15-10-19-16-6-4-3-5-14(15)16/h3-10,17H,1-2H3
InChIKeyYHEYWOISDNDRBB-UHFFFAOYSA-N
MW331.28 g/mol
LogP6.00
Rot. Bonds2

About 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene

3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene (PubChem CID 63437623) has the molecular formula C17H15BrS and a molecular weight of 331.28 g/mol. Its IUPAC name is 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
PubChem CID63437623
Molecular FormulaC17H15BrS
Molecular Weight331.28 g/mol
Exact Mass330.01
IUPAC Name3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene
SMILESCc1ccc(C(Br)c2csc3ccccc23)c(C)c1
InChIInChI=1S/C17H15BrS/c1-11-7-8-13(12(2)9-11)17(18)15-10-19-16-6-4-3-5-14(15)16/h3-10,17H,1-2H3
InChIKeyYHEYWOISDNDRBB-UHFFFAOYSA-N
XLogP6.00
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.28
LogP ≤ 56.00
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

3-[bromo-(2,4-difluoro-5-methylphenyl)methyl]-1-benzothiophene
CID 79731199
3-[1-benzothiophen-3-yl(bromo)methyl]-2-methylfuran
CID 55199927
1-bromo-4-[bromo-(2,4-dimethylphenyl)methyl]naphthalene
CID 79590884
3-(dibromomethyl)-1-benzothiophene
CID 175195145
3-[bromo-(2-chloro-4-fluorophenyl)methyl]-1-benzothiophene
CID 63441675
3-[bromo-(5-bromo-2-fluorophenyl)methyl]-1-benzothiophene
CID 63441628
1-benzothiophen-3-yl-(2,4,5-trimethylphenyl)methanamine
CID 104990399
1-benzothiophen-3-yl-(4-methylphenyl)methanol
CID 61088943
3-[bromo-(3,4-difluorophenyl)methyl]-1-benzothiophene
CID 63440195
3-[bromo-[2-(difluoromethoxy)phenyl]methyl]-1-benzothiophene
CID 63441360
1-(1-benzothiophen-3-yl)-N-(3-methylphenyl)ethane-1,2-diamine
CID 65378412
1-benzothiophen-3-yl-(5-methyl-1-benzofuran-2-yl)methanamine
CID 105045167

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene?
The IUPAC name of 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene (CID 63437623) is 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene?
The canonical SMILES for 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene is Cc1ccc(C(Br)c2csc3ccccc23)c(C)c1.
What is the InChIKey of 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene?
The InChIKey is YHEYWOISDNDRBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15BrS/c1-11-7-8-13(12(2)9-11)17(18)15-10-19-16-6-4-3-5-14(15)16/h3-10,17H,1-2H3.
What are the key properties of 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene?
3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene has a molecular weight of 331.28 g/mol, XLogP of 6.00, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,4-dimethylphenyl)methyl]-1-benzothiophene is sourced from PubChem (CID 63437623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).