2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene

C13H11Br2ClOS — CID 63434185

IUPAC2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(Br)s1
InChIInChI=1S/C13H11Br2ClOS/c1-2-17-10-4-3-8(14)7-9(10)13(16)11-5-6-12(15)18-11/h3-7,13H,2H2,1H3
InChIKeyNROZYDXCCRVHNW-UHFFFAOYSA-N
MW410.56 g/mol
LogP6.00
Rot. Bonds4

About 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene

2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene (PubChem CID 63434185) has the molecular formula C13H11Br2ClOS and a molecular weight of 410.56 g/mol. Its IUPAC name is 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene.

Molecular Properties

Compound Name2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene
PubChem CID63434185
Molecular FormulaC13H11Br2ClOS
Molecular Weight410.56 g/mol
Exact Mass407.86
IUPAC Name2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene
SMILESCCOc1ccc(Br)cc1C(Cl)c1ccc(Br)s1
InChIInChI=1S/C13H11Br2ClOS/c1-2-17-10-4-3-8(14)7-9(10)13(16)11-5-6-12(15)18-11/h3-7,13H,2H2,1H3
InChIKeyNROZYDXCCRVHNW-UHFFFAOYSA-N
XLogP6.00
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.56
LogP ≤ 56.00
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

N-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]ethanamine
CID 43493518
3-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-methylthiophene
CID 79808236
2-bromo-5-[(5-bromo-2-chlorophenyl)-chloromethyl]thiophene
CID 63435018
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperazine
CID 4689029
4-bromo-1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434442
4-bromo-2-[chloro-(4-methylphenyl)methyl]-1-ethoxybenzene
CID 63434314
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]furan
CID 63434186
2-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-3-ethylthiophene
CID 79975271
2,5-dibromo-3-[bromo-(5-bromo-2-ethoxyphenyl)methyl]thiophene
CID 107964720
1-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-4-chloro-2-fluorobenzene
CID 63434698
1-[(5-bromo-2-ethoxyphenyl)-(5-bromothiophen-2-yl)methyl]piperidine-3-carboxylic acid
CID 4272806
1-bromo-4-[(5-bromo-2-ethoxyphenyl)-chloromethyl]-2-fluorobenzene
CID 63434564

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene?
The IUPAC name of 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene (CID 63434185) is 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene.
What is the SMILES notation for 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene?
The canonical SMILES for 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene is CCOc1ccc(Br)cc1C(Cl)c1ccc(Br)s1.
What is the InChIKey of 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene?
The InChIKey is NROZYDXCCRVHNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Br2ClOS/c1-2-17-10-4-3-8(14)7-9(10)13(16)11-5-6-12(15)18-11/h3-7,13H,2H2,1H3.
What are the key properties of 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene?
2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene has a molecular weight of 410.56 g/mol, XLogP of 6.00, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-[(5-bromo-2-ethoxyphenyl)-chloromethyl]thiophene is sourced from PubChem (CID 63434185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).