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

C12H9Br2ClOS — CID 80534130

IUPAC2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C12H9Br2ClOS/c1-16-8-4-2-7(3-5-8)11(15)10-6-9(13)12(14)17-10/h2-6,11H,1H3
InChIKeyRITDDIQXNSOWGA-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.61
Rot. Bonds3

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

2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene (PubChem CID 80534130) has the molecular formula C12H9Br2ClOS and a molecular weight of 396.53 g/mol. Its IUPAC name is 2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
PubChem CID80534130
Molecular FormulaC12H9Br2ClOS
Molecular Weight396.53 g/mol
Exact Mass393.84
IUPAC Name2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
SMILESCOc1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C12H9Br2ClOS/c1-16-8-4-2-7(3-5-8)11(15)10-6-9(13)12(14)17-10/h2-6,11H,1H3
InChIKeyRITDDIQXNSOWGA-UHFFFAOYSA-N
XLogP5.61
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.61
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-[chloro-(4-methoxyphenyl)methyl]-3-methylthiophene
CID 79997174
2,3-dibromo-5-[chloro-(4-propan-2-ylphenyl)methyl]thiophene
CID 80534087
2,3-dibromo-5-[chloro-[4-(trifluoromethoxy)phenyl]methyl]thiophene
CID 116629181
2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
CID 80534556
2,3-dibromo-5-[chloro-(4-fluorophenyl)methyl]thiophene
CID 80534336
2,3-dibromo-5-[(6-bromonaphthalen-2-yl)-chloromethyl]thiophene
CID 115354369
2,3-dibromo-5-[chloro-(2,6-difluoro-4-methoxyphenyl)methyl]thiophene
CID 80538886
3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol
CID 80538027
2,3-dibromo-5-[chloro-(3-fluoro-4-methylphenyl)methyl]thiophene
CID 80534421
2,3-dibromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 80538746
3-bromo-5-[chloro-[4-(difluoromethoxy)phenyl]methyl]-2-methylthiophene
CID 102835667
2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene
CID 80534563

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene (CID 80534130) is 2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene is COc1ccc(C(Cl)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene?
The InChIKey is RITDDIQXNSOWGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClOS/c1-16-8-4-2-7(3-5-8)11(15)10-6-9(13)12(14)17-10/h2-6,11H,1H3.
What are the key properties of 2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene?
2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene has a molecular weight of 396.53 g/mol, XLogP of 5.61, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene is sourced from PubChem (CID 80534130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).