2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene

C14H13Br3OS — CID 80534563

IUPAC2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene
SMILESCOc1ccc(CCC(Br)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H13Br3OS/c1-18-10-5-2-9(3-6-10)4-7-11(15)13-8-12(16)14(17)19-13/h2-3,5-6,8,11H,4,7H2,1H3
InChIKeyPGWVANVVASLQHI-UHFFFAOYSA-N
MW469.04 g/mol
LogP6.35
Rot. Bonds5

About 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene

2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene (PubChem CID 80534563) has the molecular formula C14H13Br3OS and a molecular weight of 469.04 g/mol. Its IUPAC name is 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene.

Molecular Properties

Compound Name2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene
PubChem CID80534563
Molecular FormulaC14H13Br3OS
Molecular Weight469.04 g/mol
Exact Mass465.82
IUPAC Name2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene
SMILESCOc1ccc(CCC(Br)c2cc(Br)c(Br)s2)cc1
InChIInChI=1S/C14H13Br3OS/c1-18-10-5-2-9(3-6-10)4-7-11(15)13-8-12(16)14(17)19-13/h2-3,5-6,8,11H,4,7H2,1H3
InChIKeyPGWVANVVASLQHI-UHFFFAOYSA-N
XLogP6.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.04
LogP ≤ 56.35
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-dibromo-5-[1-bromo-2-(3,4-dimethoxyphenyl)ethyl]thiophene
CID 80534250
2,3-dibromo-5-[bromo-(2-bromo-4-methoxyphenyl)methyl]thiophene
CID 80538746
2,3-dibromo-5-[chloro-(4-methoxyphenyl)methyl]thiophene
CID 80534130
1-[1-bromo-3-(4-methoxyphenyl)propyl]-4-methoxy-2-methylbenzene
CID 63438363
3-amino-1-(4,5-dibromothiophen-2-yl)-2-(4-methoxyphenyl)propan-1-ol
CID 80538027
2,3-dibromo-5-[1-bromo-2-(4-bromophenyl)ethyl]thiophene
CID 80534268
2,3-dibromo-5-(1-bromododecyl)thiophene
CID 80534369
2,3-dibromo-5-[chloro-(2,5-dimethoxyphenyl)methyl]thiophene
CID 80534556
1-bromo-4-[2-bromo-4-(4-methoxyphenyl)butyl]benzene
CID 63542238
2-(3-bromo-4-methoxyphenyl)-1-(4,5-dibromothiophen-2-yl)ethanamine
CID 115817818
2-bromo-4-[1-chloro-3-(4-methoxyphenyl)propyl]-1-methoxybenzene
CID 63427270
4-[2-bromo-4-(4-methoxyphenyl)butyl]-1,2-dimethylbenzene
CID 63544299

Frequently Asked Questions

What is the IUPAC name of 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene?
The IUPAC name of 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene (CID 80534563) is 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene.
What is the SMILES notation for 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene?
The canonical SMILES for 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene is COc1ccc(CCC(Br)c2cc(Br)c(Br)s2)cc1.
What is the InChIKey of 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene?
The InChIKey is PGWVANVVASLQHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br3OS/c1-18-10-5-2-9(3-6-10)4-7-11(15)13-8-12(16)14(17)19-13/h2-3,5-6,8,11H,4,7H2,1H3.
What are the key properties of 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene?
2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene has a molecular weight of 469.04 g/mol, XLogP of 6.35, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dibromo-5-[1-bromo-3-(4-methoxyphenyl)propyl]thiophene is sourced from PubChem (CID 80534563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).