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

C13H11Br2ClOS — CID 102835361

IUPAC3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
SMILESCOc1ccc(C(Cl)c2cc(Br)c(C)s2)cc1Br
InChIInChI=1S/C13H11Br2ClOS/c1-7-9(14)6-12(18-7)13(16)8-3-4-11(17-2)10(15)5-8/h3-6,13H,1-2H3
InChIKeyGGEBOFAHUATMRC-UHFFFAOYSA-N
MW410.56 g/mol
LogP5.92
Rot. Bonds3

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

3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene (PubChem CID 102835361) has the molecular formula C13H11Br2ClOS and a molecular weight of 410.56 g/mol. Its IUPAC name is 3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene.

Molecular Properties

Compound Name3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
PubChem CID102835361
Molecular FormulaC13H11Br2ClOS
Molecular Weight410.56 g/mol
Exact Mass407.86
IUPAC Name3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
SMILESCOc1ccc(C(Cl)c2cc(Br)c(C)s2)cc1Br
InChIInChI=1S/C13H11Br2ClOS/c1-7-9(14)6-12(18-7)13(16)8-3-4-11(17-2)10(15)5-8/h3-6,13H,1-2H3
InChIKeyGGEBOFAHUATMRC-UHFFFAOYSA-N
XLogP5.92
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 ≤ 55.92
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-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
CID 55199246
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-chlorothiophene
CID 63427355
3-bromo-5-[(3-bromo-4-fluorophenyl)-chloromethyl]-2-methylthiophene
CID 107959212
2-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
3-bromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]-2-methylthiophene
CID 102835325
3-bromo-5-[chloro-(3-chloro-4-fluorophenyl)methyl]-2-methylthiophene
CID 102835536
3-bromo-5-[chloro-(4-methylsulfanylphenyl)methyl]-2-methylthiophene
CID 102835661
4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
CID 114822384
(3-bromo-4-methoxyphenyl)-(4,5-dimethylthiophen-2-yl)methanamine
CID 65237691
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
1-[(3-bromo-4-methoxyphenyl)-chloromethyl]-3-chloro-5-methylbenzene
CID 81325192

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene?
The IUPAC name of 3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene (CID 102835361) is 3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene.
What is the SMILES notation for 3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene?
The canonical SMILES for 3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene is COc1ccc(C(Cl)c2cc(Br)c(C)s2)cc1Br.
What is the InChIKey of 3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene?
The InChIKey is GGEBOFAHUATMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClOS/c1-7-9(14)6-12(18-7)13(16)8-3-4-11(17-2)10(15)5-8/h3-6,13H,1-2H3.
What are the key properties of 3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene?
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene has a molecular weight of 410.56 g/mol, XLogP of 5.92, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene is sourced from PubChem (CID 102835361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).