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

C13H12BrClOS — CID 63439323

IUPAC2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1ccc(C(Br)c2ccc(C)s2)cc1Cl
InChIInChI=1S/C13H12BrClOS/c1-8-3-6-12(17-8)13(14)9-4-5-11(16-2)10(15)7-9/h3-7,13H,1-2H3
InChIKeyYOJMYWRGCSWYIP-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.20
Rot. Bonds3

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

2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene (PubChem CID 63439323) has the molecular formula C13H12BrClOS and a molecular weight of 331.66 g/mol. Its IUPAC name is 2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene
PubChem CID63439323
Molecular FormulaC13H12BrClOS
Molecular Weight331.66 g/mol
Exact Mass329.95
IUPAC Name2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene
SMILESCOc1ccc(C(Br)c2ccc(C)s2)cc1Cl
InChIInChI=1S/C13H12BrClOS/c1-8-3-6-12(17-8)13(14)9-4-5-11(16-2)10(15)7-9/h3-7,13H,1-2H3
InChIKeyYOJMYWRGCSWYIP-UHFFFAOYSA-N
XLogP5.20
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.66
LogP ≤ 55.20
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

4-[bromo-(3-methylphenyl)methyl]-2-chloro-1-methoxybenzene
CID 63439421
2-[bromo-(5-bromo-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63435888
2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
CID 104662068
2-[bromo-(3-chlorophenyl)methyl]-5-methylthiophene
CID 63436095
4-(1-bromo-2,2-difluoroethyl)-2-chloro-1-methoxybenzene
CID 103514473
2-[bromo-(2,4,6-trimethoxyphenyl)methyl]-5-methylthiophene
CID 61096894
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-4-chloro-1-methoxybenzene
CID 63439018
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methylbenzene
CID 63439369
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
CID 55199246
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-methylthiophene
CID 81476406
2-[bromo-(2-methoxyphenyl)methyl]-5-methylthiophene
CID 61085099
4-bromo-1-[bromo-(3-chloro-4-methoxyphenyl)methyl]-2-methoxybenzene
CID 115369844

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene (CID 63439323) is 2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene is COc1ccc(C(Br)c2ccc(C)s2)cc1Cl.
What is the InChIKey of 2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene?
The InChIKey is YOJMYWRGCSWYIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClOS/c1-8-3-6-12(17-8)13(14)9-4-5-11(16-2)10(15)7-9/h3-7,13H,1-2H3.
What are the key properties of 2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene?
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene has a molecular weight of 331.66 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 63439323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).