3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene

C17H21BrS — CID 79808949

IUPAC3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Br)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C17H21BrS/c1-9-7-19-8-15(9)17(18)16-13(5)11(3)10(2)12(4)14(16)6/h7-8,17H,1-6H3
InChIKeyVZYVHQDNLDJXLM-UHFFFAOYSA-N
MW337.33 g/mol
LogP6.08
Rot. Bonds2

About 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene

3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene (PubChem CID 79808949) has the molecular formula C17H21BrS and a molecular weight of 337.33 g/mol. Its IUPAC name is 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene
PubChem CID79808949
Molecular FormulaC17H21BrS
Molecular Weight337.33 g/mol
Exact Mass336.05
IUPAC Name3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene
SMILESCc1cscc1C(Br)c1c(C)c(C)c(C)c(C)c1C
InChIInChI=1S/C17H21BrS/c1-9-7-19-8-15(9)17(18)16-13(5)11(3)10(2)12(4)14(16)6/h7-8,17H,1-6H3
InChIKeyVZYVHQDNLDJXLM-UHFFFAOYSA-N
XLogP6.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.33
LogP ≤ 56.08
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 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene (CID 79808949) is 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene is Cc1cscc1C(Br)c1c(C)c(C)c(C)c(C)c1C.
What is the InChIKey of 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene?
The InChIKey is VZYVHQDNLDJXLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21BrS/c1-9-7-19-8-15(9)17(18)16-13(5)11(3)10(2)12(4)14(16)6/h7-8,17H,1-6H3.
What are the key properties of 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene?
3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene has a molecular weight of 337.33 g/mol, XLogP of 6.08, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 79808949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).