5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene

C18H17BrS — CID 65238268

IUPAC5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene
SMILESCc1cc(C(Br)Cc2cccc3ccccc23)sc1C
InChIInChI=1S/C18H17BrS/c1-12-10-18(20-13(12)2)17(19)11-15-8-5-7-14-6-3-4-9-16(14)15/h3-10,17H,11H2,1-2H3
InChIKeyXVCIFLWWZNGGEU-UHFFFAOYSA-N
MW345.31 g/mol
LogP6.20
Rot. Bonds3

About 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene

5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene (PubChem CID 65238268) has the molecular formula C18H17BrS and a molecular weight of 345.31 g/mol. Its IUPAC name is 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene.

Molecular Properties

Compound Name5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene
PubChem CID65238268
Molecular FormulaC18H17BrS
Molecular Weight345.31 g/mol
Exact Mass344.02
IUPAC Name5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene
SMILESCc1cc(C(Br)Cc2cccc3ccccc23)sc1C
InChIInChI=1S/C18H17BrS/c1-12-10-18(20-13(12)2)17(19)11-15-8-5-7-14-6-3-4-9-16(14)15/h3-10,17H,11H2,1-2H3
InChIKeyXVCIFLWWZNGGEU-UHFFFAOYSA-N
XLogP6.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.31
LogP ≤ 56.20
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 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene?
The IUPAC name of 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene (CID 65238268) is 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene.
What is the SMILES notation for 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene?
The canonical SMILES for 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene is Cc1cc(C(Br)Cc2cccc3ccccc23)sc1C.
What is the InChIKey of 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene?
The InChIKey is XVCIFLWWZNGGEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17BrS/c1-12-10-18(20-13(12)2)17(19)11-15-8-5-7-14-6-3-4-9-16(14)15/h3-10,17H,11H2,1-2H3.
What are the key properties of 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene?
5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene has a molecular weight of 345.31 g/mol, XLogP of 6.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-bromo-2-naphthalen-1-ylethyl)-2,3-dimethylthiophene is sourced from PubChem (CID 65238268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).