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

C13H11Br2ClOS — CID 79807715

IUPAC3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene
SMILESCOc1c(Br)cc(Cl)cc1C(Br)c1cscc1C
InChIInChI=1S/C13H11Br2ClOS/c1-7-5-18-6-10(7)12(15)9-3-8(16)4-11(14)13(9)17-2/h3-6,12H,1-2H3
InChIKeyAKYODQSMDKBVKH-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.97
Rot. Bonds3

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

3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene (PubChem CID 79807715) has the molecular formula C13H11Br2ClOS and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene.

Molecular Properties

Compound Name3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene
PubChem CID79807715
Molecular FormulaC13H11Br2ClOS
Molecular Weight410.56 g/mol
Exact Mass407.86
IUPAC Name3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene
SMILESCOc1c(Br)cc(Cl)cc1C(Br)c1cscc1C
InChIInChI=1S/C13H11Br2ClOS/c1-7-5-18-6-10(7)12(15)9-3-8(16)4-11(14)13(9)17-2/h3-6,12H,1-2H3
InChIKeyAKYODQSMDKBVKH-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

1-bromo-3-[bromo-(4-bromo-2-methylphenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435954
1-bromo-3-[bromo-(2-chloro-4-methylphenyl)methyl]-5-chloro-2-methoxybenzene
CID 106862986
1-bromo-3-[bromo-(3,4-difluorophenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435640
1-bromo-3-[bromo-(3-bromo-4-methoxyphenyl)methyl]-5-chloro-2-methoxybenzene
CID 63435996
(3-bromo-5-chloro-2-methoxyphenyl)-(3-chloro-4-methylthiophen-2-yl)methanamine
CID 103400588
3-[bromo-(2-chloro-4,5-dimethylphenyl)methyl]-4-methylthiophene
CID 115484917
(3-bromo-5-chloro-2-methoxyphenyl)-(2,4-dibromophenyl)methanol
CID 107955298
2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-1-benzothiophene
CID 63436168
2-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-3-ethylthiophene
CID 79975170
1-(3-bromo-5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 43480286
1-(3-bromo-5-chloro-2-methoxyphenyl)-2,2-difluoroethanol
CID 104632696
(3-bromo-5-chloro-2-methoxyphenyl)-(3-chlorothiophen-2-yl)methanol
CID 80642254

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene?
The IUPAC name of 3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene (CID 79807715) is 3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene.
What is the SMILES notation for 3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene?
The canonical SMILES for 3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene is COc1c(Br)cc(Cl)cc1C(Br)c1cscc1C.
What is the InChIKey of 3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene?
The InChIKey is AKYODQSMDKBVKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClOS/c1-7-5-18-6-10(7)12(15)9-3-8(16)4-11(14)13(9)17-2/h3-6,12H,1-2H3.
What are the key properties of 3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene?
3-[bromo-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-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-(3-bromo-5-chloro-2-methoxyphenyl)methyl]-4-methylthiophene is sourced from PubChem (CID 79807715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).