2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene

C13H13BrOS — CID 61085099

IUPAC2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1ccccc1C(Br)c1ccc(C)s1
InChIInChI=1S/C13H13BrOS/c1-9-7-8-12(16-9)13(14)10-5-3-4-6-11(10)15-2/h3-8,13H,1-2H3
InChIKeySOUJTRTZFKTJMV-UHFFFAOYSA-N
MW297.22 g/mol
LogP4.55
Rot. Bonds3

About 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene

2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene (PubChem CID 61085099) has the molecular formula C13H13BrOS and a molecular weight of 297.22 g/mol. Its IUPAC name is 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
PubChem CID61085099
Molecular FormulaC13H13BrOS
Molecular Weight297.22 g/mol
Exact Mass295.99
IUPAC Name2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1ccccc1C(Br)c1ccc(C)s1
InChIInChI=1S/C13H13BrOS/c1-9-7-8-12(16-9)13(14)10-5-3-4-6-11(10)15-2/h3-8,13H,1-2H3
InChIKeySOUJTRTZFKTJMV-UHFFFAOYSA-N
XLogP4.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.22
LogP ≤ 54.55
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

2-[bromo-[2-(difluoromethoxy)phenyl]methyl]-5-methylthiophene
CID 63435734
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
2-[bromo-(4-bromo-2,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 105057371
2-[bromo-(2-fluoro-4,5-dimethoxyphenyl)methyl]-5-methylthiophene
CID 55125430
5-[bromo-(2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764907
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene
CID 61096894
2-[bromo-(2-bromo-3-methylphenyl)methyl]-5-methylthiophene
CID 107983493
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene
CID 63439323
3-[bromo-(5-methylthiophen-2-yl)methyl]-2,5-dimethylthiophene
CID 63440541
2-[bromo-(4-chloronaphthalen-1-yl)methyl]-5-methylthiophene
CID 79596914
2-[bromo-(2-ethoxyphenyl)methyl]-5-ethylthiophene
CID 63439318
2-[bromo-(2-ethoxy-5-methylphenyl)methyl]-5-methylthiophene
CID 63447966

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene (CID 61085099) is 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene is COc1ccccc1C(Br)c1ccc(C)s1.
What is the InChIKey of 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene?
The InChIKey is SOUJTRTZFKTJMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrOS/c1-9-7-8-12(16-9)13(14)10-5-3-4-6-11(10)15-2/h3-8,13H,1-2H3.
What are the key properties of 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene?
2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene has a molecular weight of 297.22 g/mol, XLogP of 4.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 61085099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).