5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene

C16H18Br2OS — CID 104662133

IUPAC5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
SMILESCCCOc1ccc(C(Br)c2cc(C)c(C)s2)cc1Br
InChIInChI=1S/C16H18Br2OS/c1-4-7-19-14-6-5-12(9-13(14)17)16(18)15-8-10(2)11(3)20-15/h5-6,8-9,16H,4,7H2,1-3H3
InChIKeyDWARCZWGIKFEEG-UHFFFAOYSA-N
MW418.19 g/mol
LogP6.40
Rot. Bonds5

About 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene

5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene (PubChem CID 104662133) has the molecular formula C16H18Br2OS and a molecular weight of 418.19 g/mol. Its IUPAC name is 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene.

Molecular Properties

Compound Name5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
PubChem CID104662133
Molecular FormulaC16H18Br2OS
Molecular Weight418.19 g/mol
Exact Mass415.94
IUPAC Name5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
SMILESCCCOc1ccc(C(Br)c2cc(C)c(C)s2)cc1Br
InChIInChI=1S/C16H18Br2OS/c1-4-7-19-14-6-5-12(9-13(14)17)16(18)15-8-10(2)11(3)20-15/h5-6,8-9,16H,4,7H2,1-3H3
InChIKeyDWARCZWGIKFEEG-UHFFFAOYSA-N
XLogP6.40
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.19
LogP ≤ 56.40
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-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
CID 104662068
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran
CID 104662177
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
2-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
5-[bromo-(3-fluoro-4-methoxyphenyl)methyl]-2,3-dimethylthiophene
CID 65238300
(3-bromo-4-propoxyphenyl)-(4-fluoro-3-methylphenyl)methanamine
CID 104657808
2-bromo-4-[bromo-(5-chloro-2-fluorophenyl)methyl]-1-propoxybenzene
CID 104662049
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680

Frequently Asked Questions

What is the IUPAC name of 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene?
The IUPAC name of 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene (CID 104662133) is 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene.
What is the SMILES notation for 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene?
The canonical SMILES for 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene is CCCOc1ccc(C(Br)c2cc(C)c(C)s2)cc1Br.
What is the InChIKey of 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene?
The InChIKey is DWARCZWGIKFEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Br2OS/c1-4-7-19-14-6-5-12(9-13(14)17)16(18)15-8-10(2)11(3)20-15/h5-6,8-9,16H,4,7H2,1-3H3.
What are the key properties of 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene?
5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene has a molecular weight of 418.19 g/mol, XLogP of 6.40, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene is sourced from PubChem (CID 104662133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).