4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene

C12H9Br2ClOS — CID 63534490

IUPAC4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
SMILESClCc1cc(Br)ccc1OCc1cc(Br)cs1
InChIInChI=1S/C12H9Br2ClOS/c13-9-1-2-12(8(3-9)5-15)16-6-11-4-10(14)7-17-11/h1-4,7H,5-6H2
InChIKeyYEANCEXMONLPKM-UHFFFAOYSA-N
MW396.53 g/mol
LogP5.59
Rot. Bonds4

About 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene

4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene (PubChem CID 63534490) has the molecular formula C12H9Br2ClOS and a molecular weight of 396.53 g/mol. Its IUPAC name is 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene.

Molecular Properties

Compound Name4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
PubChem CID63534490
Molecular FormulaC12H9Br2ClOS
Molecular Weight396.53 g/mol
Exact Mass393.84
IUPAC Name4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene
SMILESClCc1cc(Br)ccc1OCc1cc(Br)cs1
InChIInChI=1S/C12H9Br2ClOS/c13-9-1-2-12(8(3-9)5-15)16-6-11-4-10(14)7-17-11/h1-4,7H,5-6H2
InChIKeyYEANCEXMONLPKM-UHFFFAOYSA-N
XLogP5.59
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.53
LogP ≤ 55.59
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

4-bromo-2-[[2-(chloromethyl)-4-methoxyphenoxy]methyl]thiophene
CID 63536703
4-bromo-2-[[1-(chloromethyl)naphthalen-2-yl]oxymethyl]thiophene
CID 63534351
4-bromo-2-[[4-(chloromethyl)-2-ethoxyphenoxy]methyl]thiophene
CID 63535667
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-3,5-difluorobenzene
CID 105404283
5-bromo-2-[(4-bromothiophen-2-yl)methoxy]benzenecarbothioamide
CID 83146034
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-fluorophenyl]methyl]cyclopropanamine
CID 107696476
1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-2,4-dichlorobenzene
CID 28981500
2-bromo-1-[[4-bromo-2-(chloromethyl)phenoxy]methyl]-4-fluorobenzene
CID 28981493
4-bromo-2-(chloromethyl)-1-[(2-methoxyphenyl)methoxy]benzene
CID 55225136
4-bromo-2-(chloromethyl)-1-[(2-fluorophenyl)methoxy]benzene
CID 28981507
N-[[2-[(4-bromothiophen-2-yl)methoxy]-5-fluorophenyl]methyl]ethanamine
CID 107695728
2-[(4-bromothiophen-2-yl)methoxy]-6-chlorobenzonitrile
CID 79032659

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene?
The IUPAC name of 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene (CID 63534490) is 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene.
What is the SMILES notation for 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene?
The canonical SMILES for 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene is ClCc1cc(Br)ccc1OCc1cc(Br)cs1.
What is the InChIKey of 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene?
The InChIKey is YEANCEXMONLPKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9Br2ClOS/c13-9-1-2-12(8(3-9)5-15)16-6-11-4-10(14)7-17-11/h1-4,7H,5-6H2.
What are the key properties of 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene?
4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene has a molecular weight of 396.53 g/mol, XLogP of 5.59, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-[[4-bromo-2-(chloromethyl)phenoxy]methyl]thiophene is sourced from PubChem (CID 63534490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).