2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene

C13H12Br2OS — CID 79991701

IUPAC2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1cccc(C(Br)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C13H12Br2OS/c1-8-6-11(17-13(8)15)12(14)9-4-3-5-10(7-9)16-2/h3-7,12H,1-2H3
InChIKeyGQBMUIUWEZNPMN-UHFFFAOYSA-N
MW376.11 g/mol
LogP5.31
Rot. Bonds3

About 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene

2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene (PubChem CID 79991701) has the molecular formula C13H12Br2OS and a molecular weight of 376.11 g/mol. Its IUPAC name is 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene.

Molecular Properties

Compound Name2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene
PubChem CID79991701
Molecular FormulaC13H12Br2OS
Molecular Weight376.11 g/mol
Exact Mass373.90
IUPAC Name2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene
SMILESCOc1cccc(C(Br)c2cc(C)c(Br)s2)c1
InChIInChI=1S/C13H12Br2OS/c1-8-6-11(17-13(8)15)12(14)9-4-3-5-10(7-9)16-2/h3-7,12H,1-2H3
InChIKeyGQBMUIUWEZNPMN-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.11
LogP ≤ 55.31
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-5-[1-bromo-2-(3-methoxyphenyl)ethyl]-3-methylthiophene
CID 79996690
2-bromo-5-[bromo-(3-bromo-4-fluorophenyl)methyl]-3-methylthiophene
CID 79996585
2,3-dibromo-5-[bromo-(3-propan-2-yloxyphenyl)methyl]thiophene
CID 80534567
(5-bromo-4-methylthiophen-2-yl)-(4-methoxyphenyl)methanamine
CID 79981203
2-bromo-5-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
CID 79997174
1-[bromo-(3-methoxyphenyl)methyl]-2,4-dimethylbenzene
CID 63438319
(5-bromo-4-methylthiophen-2-yl)-(3-propoxyphenyl)methanol
CID 79991363
3-[bromo-(3-methoxyphenyl)methyl]-2,5-dichlorothiophene
CID 55197831
1-[bromo-(4-chlorophenyl)methyl]-3-methoxybenzene
CID 63437203
2-bromo-2-(3-methoxyphenyl)ethanol
CID 22371552
3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
CID 102835860
(3-bromophenyl)-(3-methoxyphenyl)methanamine
CID 59671726

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene?
The IUPAC name of 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene (CID 79991701) is 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene.
What is the SMILES notation for 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene?
The canonical SMILES for 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene is COc1cccc(C(Br)c2cc(C)c(Br)s2)c1.
What is the InChIKey of 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene?
The InChIKey is GQBMUIUWEZNPMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2OS/c1-8-6-11(17-13(8)15)12(14)9-4-3-5-10(7-9)16-2/h3-7,12H,1-2H3.
What are the key properties of 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene?
2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene has a molecular weight of 376.11 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[bromo-(3-methoxyphenyl)methyl]-3-methylthiophene is sourced from PubChem (CID 79991701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).