3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene

C17H20Br2S — CID 65278191

IUPAC3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene
SMILESCCC(C)C(c1ccccc1)C(Br)c1sc(C)cc1Br
InChIInChI=1S/C17H20Br2S/c1-4-11(2)15(13-8-6-5-7-9-13)16(19)17-14(18)10-12(3)20-17/h5-11,15-16H,4H2,1-3H3
InChIKeyGKVQUTRTKCUUJH-UHFFFAOYSA-N
MW416.22 g/mol
LogP7.08
Rot. Bonds5

About 3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene

3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene (PubChem CID 65278191) has the molecular formula C17H20Br2S and a molecular weight of 416.22 g/mol. Its IUPAC name is 3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene.

Molecular Properties

Compound Name3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene
PubChem CID65278191
Molecular FormulaC17H20Br2S
Molecular Weight416.22 g/mol
Exact Mass413.97
IUPAC Name3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene
SMILESCCC(C)C(c1ccccc1)C(Br)c1sc(C)cc1Br
InChIInChI=1S/C17H20Br2S/c1-4-11(2)15(13-8-6-5-7-9-13)16(19)17-14(18)10-12(3)20-17/h5-11,15-16H,4H2,1-3H3
InChIKeyGKVQUTRTKCUUJH-UHFFFAOYSA-N
XLogP7.08
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.22
LogP ≤ 57.08
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-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene?
The IUPAC name of 3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene (CID 65278191) is 3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene.
What is the SMILES notation for 3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene?
The canonical SMILES for 3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene is CCC(C)C(c1ccccc1)C(Br)c1sc(C)cc1Br.
What is the InChIKey of 3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene?
The InChIKey is GKVQUTRTKCUUJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Br2S/c1-4-11(2)15(13-8-6-5-7-9-13)16(19)17-14(18)10-12(3)20-17/h5-11,15-16H,4H2,1-3H3.
What are the key properties of 3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene?
3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene has a molecular weight of 416.22 g/mol, XLogP of 7.08, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(1-bromo-3-methyl-2-phenylpentyl)-5-methylthiophene is sourced from PubChem (CID 65278191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).