3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene

C13H12Br2OS — CID 65432606

IUPAC3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(Br)cc1C(Br)c1ccsc1
InChIInChI=1S/C13H12Br2OS/c1-8-5-12(16-2)10(6-11(8)14)13(15)9-3-4-17-7-9/h3-7,13H,1-2H3
InChIKeyMJGMFAKSHGWFII-UHFFFAOYSA-N
MW376.11 g/mol
LogP5.31
Rot. Bonds3

About 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene

3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene (PubChem CID 65432606) has the molecular formula C13H12Br2OS and a molecular weight of 376.11 g/mol. Its IUPAC name is 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene.

Molecular Properties

Compound Name3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene
PubChem CID65432606
Molecular FormulaC13H12Br2OS
Molecular Weight376.11 g/mol
Exact Mass373.90
IUPAC Name3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene
SMILESCOc1cc(C)c(Br)cc1C(Br)c1ccsc1
InChIInChI=1S/C13H12Br2OS/c1-8-5-12(16-2)10(6-11(8)14)13(15)9-3-4-17-7-9/h3-7,13H,1-2H3
InChIKeyMJGMFAKSHGWFII-UHFFFAOYSA-N
XLogP5.31
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.11
LogP ≤ 55.31
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

3-[bromo-(4,5-dimethoxy-2-methylphenyl)methyl]thiophene
CID 61096009
3-[bromo-(5-bromo-2-methoxyphenyl)methyl]thiophene
CID 63435890
2-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]-3-methylthiophene
CID 65433577
1-bromo-5-[bromo-(3-bromophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65432224
1-bromo-5-[bromo-(3,4-dichlorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433000
1-bromo-5-[bromo-(2-bromophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65433576
3-[chloro-(2,5-dibromo-4-methylphenyl)methyl]thiophene
CID 81474189
3-[bromo-(2-bromo-4,5-diethoxyphenyl)methyl]thiophene
CID 63441143
(5-bromo-2-methoxy-4-methylphenyl)-(3,4-dimethylphenyl)methanamine
CID 65440107
(4,5-dimethoxy-2-methylphenyl)-thiophen-3-ylmethanamine
CID 43626602
1-bromo-5-[bromo-(2,4-difluorophenyl)methyl]-4-methoxy-2-methylbenzene
CID 65434153
3-[bromo-(2-chloro-4-methoxyphenyl)methyl]thiophene
CID 61098604

Frequently Asked Questions

What is the IUPAC name of 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene?
The IUPAC name of 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene (CID 65432606) is 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene.
What is the SMILES notation for 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene?
The canonical SMILES for 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene is COc1cc(C)c(Br)cc1C(Br)c1ccsc1.
What is the InChIKey of 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene?
The InChIKey is MJGMFAKSHGWFII-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12Br2OS/c1-8-5-12(16-2)10(6-11(8)14)13(15)9-3-4-17-7-9/h3-7,13H,1-2H3.
What are the key properties of 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene?
3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene has a molecular weight of 376.11 g/mol, XLogP of 5.31, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bromo-(5-bromo-2-methoxy-4-methylphenyl)methyl]thiophene is sourced from PubChem (CID 65432606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).