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

C15H16Br2OS — CID 104662068

IUPAC2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
SMILESCCCOc1ccc(C(Br)c2ccc(C)s2)cc1Br
InChIInChI=1S/C15H16Br2OS/c1-3-8-18-13-6-5-11(9-12(13)16)15(17)14-7-4-10(2)19-14/h4-7,9,15H,3,8H2,1-2H3
InChIKeyZIPGQTJGGZCCDJ-UHFFFAOYSA-N
MW404.17 g/mol
LogP6.09
Rot. Bonds5

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

2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene (PubChem CID 104662068) has the molecular formula C15H16Br2OS and a molecular weight of 404.17 g/mol. Its IUPAC name is 2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene.

Molecular Properties

Compound Name2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
PubChem CID104662068
Molecular FormulaC15H16Br2OS
Molecular Weight404.17 g/mol
Exact Mass401.93
IUPAC Name2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene
SMILESCCCOc1ccc(C(Br)c2ccc(C)s2)cc1Br
InChIInChI=1S/C15H16Br2OS/c1-3-8-18-13-6-5-11(9-12(13)16)15(17)14-7-4-10(2)19-14/h4-7,9,15H,3,8H2,1-2H3
InChIKeyZIPGQTJGGZCCDJ-UHFFFAOYSA-N
XLogP6.09
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.17
LogP ≤ 56.09
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

5-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,3-dimethylthiophene
CID 104662133
2-bromo-4-[bromo-(4-chloro-3-methylphenyl)methyl]-1-propoxybenzene
CID 104662090
3-[bromo-(3-bromo-4-propoxyphenyl)methyl]-2,4,5-trimethylfuran
CID 104662177
2-[bromo-(3-bromo-4-methylphenyl)methyl]-5-methylthiophene
CID 81476406
2-bromo-4-[bromo-(4-iodophenyl)methyl]-1-propoxybenzene
CID 104662149
2-bromo-5-[(3-bromo-4-propoxyphenyl)-chloromethyl]thiophene
CID 104661972
2-bromo-4-(1-bromo-2-methylpentyl)-1-propoxybenzene
CID 104662044
2-[bromo-(3-chloro-4-methoxyphenyl)methyl]-5-methylthiophene
CID 63439323
2-bromo-4-[bromo-(4-chloro-3-fluorophenyl)methyl]-1-propoxybenzene
CID 107992219
(3-bromo-4-propoxyphenyl)-(5-chlorothiophen-2-yl)methanol
CID 104661241
1-bromo-4-[(3-bromo-4-propoxyphenyl)-chloromethyl]-2-methylbenzene
CID 104661898
2-[bromo-(3-bromo-4-methoxyphenyl)methyl]-5-ethylthiophene
CID 63435339

Frequently Asked Questions

What is the IUPAC name of 2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene?
The IUPAC name of 2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene (CID 104662068) is 2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene.
What is the SMILES notation for 2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene?
The canonical SMILES for 2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene is CCCOc1ccc(C(Br)c2ccc(C)s2)cc1Br.
What is the InChIKey of 2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene?
The InChIKey is ZIPGQTJGGZCCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16Br2OS/c1-3-8-18-13-6-5-11(9-12(13)16)15(17)14-7-4-10(2)19-14/h4-7,9,15H,3,8H2,1-2H3.
What are the key properties of 2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene?
2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene has a molecular weight of 404.17 g/mol, XLogP of 6.09, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bromo-(3-bromo-4-propoxyphenyl)methyl]-5-methylthiophene is sourced from PubChem (CID 104662068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).