2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene

C13H10Br3ClOS — CID 80538678

IUPAC2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
SMILESCOc1cc(C)c(Br)cc1C(Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H10Br3ClOS/c1-6-3-10(18-2)7(4-8(6)14)12(17)11-5-9(15)13(16)19-11/h3-5,12H,1-2H3
InChIKeyKAWCHVMSHBWVHU-UHFFFAOYSA-N
MW489.45 g/mol
LogP6.68
Rot. Bonds3

About 2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene

2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene (PubChem CID 80538678) has the molecular formula C13H10Br3ClOS and a molecular weight of 489.45 g/mol. Its IUPAC name is 2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
PubChem CID80538678
Molecular FormulaC13H10Br3ClOS
Molecular Weight489.45 g/mol
Exact Mass485.77
IUPAC Name2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene
SMILESCOc1cc(C)c(Br)cc1C(Cl)c1cc(Br)c(Br)s1
InChIInChI=1S/C13H10Br3ClOS/c1-6-3-10(18-2)7(4-8(6)14)12(17)11-5-9(15)13(16)19-11/h3-5,12H,1-2H3
InChIKeyKAWCHVMSHBWVHU-UHFFFAOYSA-N
XLogP6.68
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.45
LogP ≤ 56.68
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-dibromo-5-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538929
2,3-dibromo-5-[(4-bromo-2,5-dimethylphenyl)-chloromethyl]thiophene
CID 80538747
3-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]-2,5-dichlorothiophene
CID 114021669
2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
CID 80534556
1-bromo-5-[(2-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65432019
1-bromo-5-[(4-bromophenyl)-chloromethyl]-4-methoxy-2-methylbenzene
CID 65433369
1-bromo-5-[chloro-(5-chloro-2-methylphenyl)methyl]-4-methoxy-2-methylbenzene
CID 82891475
2,3-dibromo-5-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 80538722
1-bromo-5-[chloro-(2-iodophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432597
1-bromo-5-[chloro-(2,5-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433952
1-bromo-5-[chloro-(4-methoxyphenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432015
1-bromo-5-[chloro-(4-chloro-2,5-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 82773177

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene (CID 80538678) is 2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene is COc1cc(C)c(Br)cc1C(Cl)c1cc(Br)c(Br)s1.
What is the InChIKey of 2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene?
The InChIKey is KAWCHVMSHBWVHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10Br3ClOS/c1-6-3-10(18-2)7(4-8(6)14)12(17)11-5-9(15)13(16)19-11/h3-5,12H,1-2H3.
What are the key properties of 2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene?
2,3-dibromo-5-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene has a molecular weight of 489.45 g/mol, XLogP of 6.68, 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-[(5-bromo-2-methoxy-4-methylphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 80538678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).