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

C18H23BrS — CID 63438170

IUPAC2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2c(C)c(C)c(C)c(C)c2C)s1
InChIInChI=1S/C18H23BrS/c1-7-15-8-9-16(20-15)18(19)17-13(5)11(3)10(2)12(4)14(17)6/h8-9,18H,7H2,1-6H3
InChIKeyXNPGXGPLMGCHHH-UHFFFAOYSA-N
MW351.35 g/mol
LogP6.34
Rot. Bonds3

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

2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene (PubChem CID 63438170) has the molecular formula C18H23BrS and a molecular weight of 351.35 g/mol. Its IUPAC name is 2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene.

Molecular Properties

Compound Name2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene
PubChem CID63438170
Molecular FormulaC18H23BrS
Molecular Weight351.35 g/mol
Exact Mass350.07
IUPAC Name2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene
SMILESCCc1ccc(C(Br)c2c(C)c(C)c(C)c(C)c2C)s1
InChIInChI=1S/C18H23BrS/c1-7-15-8-9-16(20-15)18(19)17-13(5)11(3)10(2)12(4)14(17)6/h8-9,18H,7H2,1-6H3
InChIKeyXNPGXGPLMGCHHH-UHFFFAOYSA-N
XLogP6.34
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500351.35
LogP ≤ 56.34
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-[bromo-(4-fluoro-2,6-dimethylphenyl)methyl]-5-ethylthiophene
CID 106880074
(5-ethylthiophen-2-yl)-(2,3,4,5,6-pentamethylphenyl)methanol
CID 63426088
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylfuran
CID 63439268
3-[bromo-(5-ethylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440927
3-bromo-5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-methylthiophene
CID 102835721
5-[bromo-(5-ethylthiophen-2-yl)methyl]-2-chloro-3-methylthiophene
CID 102764860
2-[bromo-(5-methylthiophen-3-yl)methyl]-5-ethylthiophene
CID 130763345
2-[bromo-(3-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 63439491
2-[bromo-(2-chloro-4-methylphenyl)methyl]-5-ethylthiophene
CID 106862993
2-[bromo-(2-ethoxyphenyl)methyl]-5-ethylthiophene
CID 63439318
2-[bromo-(5-bromo-2-chlorophenyl)methyl]-5-ethylthiophene
CID 63439227
3-(5-ethylthiophen-2-yl)butan-2-ol
CID 66436532

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene?
The IUPAC name of 2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene (CID 63438170) is 2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene.
What is the SMILES notation for 2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene?
The canonical SMILES for 2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene is CCc1ccc(C(Br)c2c(C)c(C)c(C)c(C)c2C)s1.
What is the InChIKey of 2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene?
The InChIKey is XNPGXGPLMGCHHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BrS/c1-7-15-8-9-16(20-15)18(19)17-13(5)11(3)10(2)12(4)14(17)6/h8-9,18H,7H2,1-6H3.
What are the key properties of 2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene?
2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene has a molecular weight of 351.35 g/mol, XLogP of 6.34, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2,3,4,5,6-pentamethylphenyl)methyl]-5-ethylthiophene is sourced from PubChem (CID 63438170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).