2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene

C16H14BrClOS — CID 79222007

IUPAC2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESClCc1ccc(OCC2Cc3ccccc3S2)c(Br)c1
InChIInChI=1S/C16H14BrClOS/c17-14-7-11(9-18)5-6-15(14)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13H,8-10H2
InChIKeyBAAHBWFZNJLDDA-UHFFFAOYSA-N
MW369.71 g/mol
LogP5.28
Rot. Bonds4

About 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene

2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79222007) has the molecular formula C16H14BrClOS and a molecular weight of 369.71 g/mol. Its IUPAC name is 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79222007
Molecular FormulaC16H14BrClOS
Molecular Weight369.71 g/mol
Exact Mass367.96
IUPAC Name2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESClCc1ccc(OCC2Cc3ccccc3S2)c(Br)c1
InChIInChI=1S/C16H14BrClOS/c17-14-7-11(9-18)5-6-15(14)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13H,8-10H2
InChIKeyBAAHBWFZNJLDDA-UHFFFAOYSA-N
XLogP5.28
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.71
LogP ≤ 55.28
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-[[4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79222684
2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79228154
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 107691791
2-[4-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-3-fluorophenyl]ethanamine
CID 107692846
(1S)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanamine
CID 79212649
2-chloro-6-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)benzaldehyde
CID 79222737
1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
CID 102948382
2-bromo-5-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)pyridine
CID 107396746
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403994
[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)-5-methylphenyl]methanol
CID 79222757
2-[(2-chlorophenyl)methoxymethyl]-2,3-dihydro-1-benzothiophene
CID 79403845
(1R)-1-[2-(2,3-dihydro-1-benzothiophen-2-ylmethoxy)phenyl]ethanol
CID 79222447

Frequently Asked Questions

What is the IUPAC name of 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene (CID 79222007) is 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene is ClCc1ccc(OCC2Cc3ccccc3S2)c(Br)c1.
What is the InChIKey of 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is BAAHBWFZNJLDDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClOS/c17-14-7-11(9-18)5-6-15(14)19-10-13-8-12-3-1-2-4-16(12)20-13/h1-7,13H,8-10H2.
What are the key properties of 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene?
2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 369.71 g/mol, XLogP of 5.28, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-bromo-4-(chloromethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79222007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).