3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene

C15H17BrOS — CID 63440545

IUPAC3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene
SMILESCOc1cccc(CC(Br)c2cc(C)sc2C)c1
InChIInChI=1S/C15H17BrOS/c1-10-7-14(11(2)18-10)15(16)9-12-5-4-6-13(8-12)17-3/h4-8,15H,9H2,1-3H3
InChIKeySMTZVZKNAGZUNJ-UHFFFAOYSA-N
MW325.27 g/mol
LogP5.05
Rot. Bonds4

About 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene

3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene (PubChem CID 63440545) has the molecular formula C15H17BrOS and a molecular weight of 325.27 g/mol. Its IUPAC name is 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene.

Molecular Properties

Compound Name3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene
PubChem CID63440545
Molecular FormulaC15H17BrOS
Molecular Weight325.27 g/mol
Exact Mass324.02
IUPAC Name3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene
SMILESCOc1cccc(CC(Br)c2cc(C)sc2C)c1
InChIInChI=1S/C15H17BrOS/c1-10-7-14(11(2)18-10)15(16)9-12-5-4-6-13(8-12)17-3/h4-8,15H,9H2,1-3H3
InChIKeySMTZVZKNAGZUNJ-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500325.27
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-methoxybenzene
CID 63018011
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-iodo-3-methylbenzene
CID 114029620
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2-chloro-4-methoxybenzene
CID 63443659
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4,5-trifluorobenzene
CID 103304439
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,3-dichlorobenzene
CID 55224657
2-bromo-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene
CID 79996690
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-chloro-1-methylbenzene
CID 82890425
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-4-methylbenzene
CID 63437571
1-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,4-dichlorobenzene
CID 63444300
2-[1-bromo-2-(3-methoxyphenyl)ethyl]-1-ethoxy-4-methylbenzene
CID 63447610
1-[(2S)-2-bromopropyl]-3-methoxybenzene
CID 129368805
3-[1-bromo-2-(4-fluorophenyl)ethyl]-2,5-dimethylthiophene
CID 63440974

Frequently Asked Questions

What is the IUPAC name of 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene?
The IUPAC name of 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene (CID 63440545) is 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene.
What is the SMILES notation for 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene?
The canonical SMILES for 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene is COc1cccc(CC(Br)c2cc(C)sc2C)c1.
What is the InChIKey of 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene?
The InChIKey is SMTZVZKNAGZUNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17BrOS/c1-10-7-14(11(2)18-10)15(16)9-12-5-4-6-13(8-12)17-3/h4-8,15H,9H2,1-3H3.
What are the key properties of 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene?
3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene has a molecular weight of 325.27 g/mol, XLogP of 5.05, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-bromo-2-(3-methoxyphenyl)ethyl]-2,5-dimethylthiophene is sourced from PubChem (CID 63440545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).