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

C13H12BrClOS — CID 55199246

IUPAC2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
SMILESCOc1ccc(C(Cl)c2ccc(C)s2)cc1Br
InChIInChI=1S/C13H12BrClOS/c1-8-3-6-12(17-8)13(15)9-4-5-11(16-2)10(14)7-9/h3-7,13H,1-2H3
InChIKeyBWGKVOJZPBDJRV-UHFFFAOYSA-N
MW331.66 g/mol
LogP5.16
Rot. Bonds3

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

2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene (PubChem CID 55199246) has the molecular formula C13H12BrClOS and a molecular weight of 331.66 g/mol. Its IUPAC name is 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
PubChem CID55199246
Molecular FormulaC13H12BrClOS
Molecular Weight331.66 g/mol
Exact Mass329.95
IUPAC Name2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene
SMILESCOc1ccc(C(Cl)c2ccc(C)s2)cc1Br
InChIInChI=1S/C13H12BrClOS/c1-8-3-6-12(17-8)13(15)9-4-5-11(16-2)10(14)7-9/h3-7,13H,1-2H3
InChIKeyBWGKVOJZPBDJRV-UHFFFAOYSA-N
XLogP5.16
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 ≤ 55.16
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-chlorothiophene
CID 63427355
3-bromo-5-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylthiophene
CID 102835361
2-bromo-4-[chloro-(4-methoxy-3-methylphenyl)methyl]-1-methoxybenzene
CID 63434744
[(3-bromo-4-methoxyphenyl)-(5-methylthiophen-2-yl)methyl]hydrazine
CID 105318789
4-[(3-bromo-4-methoxyphenyl)-chloromethyl]-2-methylfuran
CID 114822384
2-bromo-4-[chloro-(3,4-dimethoxyphenyl)methyl]-1-methylbenzene
CID 81476083
2-[chloro-(4,5-dimethoxy-2-methylphenyl)methyl]-5-methylthiophene
CID 61084080
1-bromo-2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-4-methylbenzene
CID 81111868
2-[chloro-(5-chloro-2-methoxyphenyl)methyl]-5-methylthiophene
CID 63430566
2-bromo-5-[[3-bromo-4-(2-methoxyethoxy)phenyl]-chloromethyl]thiophene
CID 104662253
3-bromo-2-[chloro-(3,4-dimethoxyphenyl)methyl]-5-methylthiophene
CID 65278187
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene
CID 63439323

Frequently Asked Questions

What is the IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene?
The IUPAC name of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene (CID 55199246) is 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene.
What is the SMILES notation for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene?
The canonical SMILES for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene is COc1ccc(C(Cl)c2ccc(C)s2)cc1Br.
What is the InChIKey of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene?
The InChIKey is BWGKVOJZPBDJRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrClOS/c1-8-3-6-12(17-8)13(15)9-4-5-11(16-2)10(14)7-9/h3-7,13H,1-2H3.
What are the key properties of 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene?
2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene has a molecular weight of 331.66 g/mol, XLogP of 5.16, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-bromo-4-methoxyphenyl)-chloromethyl]-5-methylthiophene is sourced from PubChem (CID 55199246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).