3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene

C13H11Br2ClOS — CID 102836139

IUPAC3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene
SMILESCOc1cc(Cl)ccc1C(Br)c1cc(Br)c(C)s1
InChIInChI=1S/C13H11Br2ClOS/c1-7-10(14)6-12(18-7)13(15)9-4-3-8(16)5-11(9)17-2/h3-6,13H,1-2H3
InChIKeyKKOZLACQIKMAIN-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.97
Rot. Bonds3

About 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene

3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene (PubChem CID 102836139) has the molecular formula C13H11Br2ClOS and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene
PubChem CID102836139
Molecular FormulaC13H11Br2ClOS
Molecular Weight410.56 g/mol
Exact Mass407.86
IUPAC Name3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene
SMILESCOc1cc(Cl)ccc1C(Br)c1cc(Br)c(C)s1
InChIInChI=1S/C13H11Br2ClOS/c1-7-10(14)6-12(18-7)13(15)9-4-3-8(16)5-11(9)17-2/h3-6,13H,1-2H3
InChIKeyKKOZLACQIKMAIN-UHFFFAOYSA-N
XLogP5.97
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 55.97
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

3-bromo-5-[bromo-(4-bromo-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102835832
5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-chloro-3-methylthiophene
CID 102764921
2-[bromo-(4-chloro-2-methoxyphenyl)methyl]-3,5-dimethylthiophene
CID 81158564
(4-chloro-2-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methanamine
CID 80532989
(4-chloro-2-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methanol
CID 80535475
1-[bromo-(5-bromo-2-methoxyphenyl)methyl]-4-chloro-2-methoxybenzene
CID 63435485
3-bromo-5-[bromo-(4-bromo-2-fluorophenyl)methyl]-2-methylthiophene
CID 102835926
1-[bromo-(2,5-dichlorophenyl)methyl]-4-chloro-2-methoxybenzene
CID 63445203
3-bromo-5-[bromo-(2-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835836
1-[bromo-(4-chloro-2-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 63438278
1-[bromo-(2,5-dimethylphenyl)methyl]-4-chloro-2-methoxybenzene
CID 55197809
3-bromo-5-[bromo-(3-methoxy-4-methylphenyl)methyl]-2-methylthiophene
CID 102835860

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene (CID 102836139) is 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene is COc1cc(Cl)ccc1C(Br)c1cc(Br)c(C)s1.
What is the InChIKey of 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene?
The InChIKey is KKOZLACQIKMAIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClOS/c1-7-10(14)6-12(18-7)13(15)9-4-3-8(16)5-11(9)17-2/h3-6,13H,1-2H3.
What are the key properties of 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene?
3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene has a molecular weight of 410.56 g/mol, XLogP of 5.97, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene is sourced from PubChem (CID 102836139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).