2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene

C12H8Br2Cl2OS — CID 55197955

IUPAC2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene
SMILESCOc1cc(Cl)ccc1C(Cl)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br2Cl2OS/c1-17-9-4-6(15)2-3-7(9)11(16)8-5-10(13)18-12(8)14/h2-5,11H,1H3
InChIKeyCUZKCHIIJWRVMP-UHFFFAOYSA-N
MW430.98 g/mol
LogP6.26
Rot. Bonds3

About 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene

2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene (PubChem CID 55197955) has the molecular formula C12H8Br2Cl2OS and a molecular weight of 430.98 g/mol. Its IUPAC name is 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene
PubChem CID55197955
Molecular FormulaC12H8Br2Cl2OS
Molecular Weight430.98 g/mol
Exact Mass427.80
IUPAC Name2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene
SMILESCOc1cc(Cl)ccc1C(Cl)c1cc(Br)sc1Br
InChIInChI=1S/C12H8Br2Cl2OS/c1-17-9-4-6(15)2-3-7(9)11(16)8-5-10(13)18-12(8)14/h2-5,11H,1H3
InChIKeyCUZKCHIIJWRVMP-UHFFFAOYSA-N
XLogP6.26
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.98
LogP ≤ 56.26
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

2,5-dibromo-3-[chloro-(2-chloro-4,5-dimethoxyphenyl)methyl]thiophene
CID 107964535
1,4-dibromo-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-methylbenzene
CID 81473241
1-[(2-bromo-4-chlorophenyl)-chloromethyl]-2,4-dimethoxybenzene
CID 107991463
(4-chloro-2-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methanamine
CID 80532989
(4-chloro-2-methoxyphenyl)-(4,5-dibromothiophen-2-yl)methanol
CID 80535475
2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene
CID 55198913
3-bromo-5-[bromo-(4-chloro-2-methoxyphenyl)methyl]-2-methylthiophene
CID 102836139
1-bromo-2-[(2-bromo-4-chlorophenyl)-chloromethyl]-4,5-dimethoxybenzene
CID 107991493
2,5-dibromo-3-[bromo-(2,4-dimethoxyphenyl)methyl]thiophene
CID 63442769
1-[2-(4-bromophenyl)-1-chloroethyl]-4-chloro-2-methoxybenzene
CID 63520054
1-chloro-2-[chloro-(4-chloro-2-methoxyphenyl)methyl]-5-fluoro-4-methylbenzene
CID 81051129
2,5-dibromo-3-[(4-bromo-5-methylthiophen-2-yl)-chloromethyl]thiophene
CID 107965047

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene (CID 55197955) is 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene is COc1cc(Cl)ccc1C(Cl)c1cc(Br)sc1Br.
What is the InChIKey of 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene?
The InChIKey is CUZKCHIIJWRVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Br2Cl2OS/c1-17-9-4-6(15)2-3-7(9)11(16)8-5-10(13)18-12(8)14/h2-5,11H,1H3.
What are the key properties of 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene has a molecular weight of 430.98 g/mol, XLogP of 6.26, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[chloro-(4-chloro-2-methoxyphenyl)methyl]thiophene is sourced from PubChem (CID 55197955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).