2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene

C14H13Br2ClOS — CID 63436307

IUPAC2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene
SMILESCCCOc1cccc(C(Cl)c2cc(Br)sc2Br)c1
InChIInChI=1S/C14H13Br2ClOS/c1-2-6-18-10-5-3-4-9(7-10)13(17)11-8-12(15)19-14(11)16/h3-5,7-8,13H,2,6H2,1H3
InChIKeyLQHNZEYPCDEVBF-UHFFFAOYSA-N
MW424.59 g/mol
LogP6.39
Rot. Bonds5

About 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene

2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene (PubChem CID 63436307) has the molecular formula C14H13Br2ClOS and a molecular weight of 424.59 g/mol. Its IUPAC name is 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene.

Molecular Properties

Compound Name2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene
PubChem CID63436307
Molecular FormulaC14H13Br2ClOS
Molecular Weight424.59 g/mol
Exact Mass421.87
IUPAC Name2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene
SMILESCCCOc1cccc(C(Cl)c2cc(Br)sc2Br)c1
InChIInChI=1S/C14H13Br2ClOS/c1-2-6-18-10-5-3-4-9(7-10)13(17)11-8-12(15)19-14(11)16/h3-5,7-8,13H,2,6H2,1H3
InChIKeyLQHNZEYPCDEVBF-UHFFFAOYSA-N
XLogP6.39
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.59
LogP ≤ 56.39
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-2-[chloro-(3-propoxyphenyl)methyl]thiophene
CID 80535853
4-[chloro-(3-propoxyphenyl)methyl]-1,2-difluorobenzene
CID 63431622
2,5-dibromo-3-[chloro-(3-methylsulfonylphenyl)methyl]thiophene
CID 61085021
(4,5-dibromothiophen-2-yl)-(3-propoxyphenyl)methanol
CID 80535665
2,5-dibromo-3-[chloro-(2-ethoxyphenyl)methyl]thiophene
CID 55198913
(5-bromo-4-methylthiophen-2-yl)-(3-propoxyphenyl)methanol
CID 79991363
2-chloro-4-[chloro-(3-propoxyphenyl)methyl]-1-methoxybenzene
CID 63428664
(4-bromo-5-chlorothiophen-2-yl)-(3-propoxyphenyl)methanamine
CID 102828054
1-(dichloromethyl)-3-ethoxybenzene
CID 54222929
(2,5-dibromothiophen-3-yl)-(3-propoxyphenyl)methanone
CID 63491827
1-(1-bromo-2-phenylethyl)-3-propoxybenzene
CID 63529881
(2,5-dibromothiophen-3-yl)-(3-ethylphenyl)methanol
CID 107969813

Frequently Asked Questions

What is the IUPAC name of 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene?
The IUPAC name of 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene (CID 63436307) is 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene.
What is the SMILES notation for 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene?
The canonical SMILES for 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene is CCCOc1cccc(C(Cl)c2cc(Br)sc2Br)c1.
What is the InChIKey of 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene?
The InChIKey is LQHNZEYPCDEVBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Br2ClOS/c1-2-6-18-10-5-3-4-9(7-10)13(17)11-8-12(15)19-14(11)16/h3-5,7-8,13H,2,6H2,1H3.
What are the key properties of 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene?
2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene has a molecular weight of 424.59 g/mol, XLogP of 6.39, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dibromo-3-[chloro-(3-propoxyphenyl)methyl]thiophene is sourced from PubChem (CID 63436307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).