3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene

C16H14BrClOS — CID 114321048

IUPAC3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESClc1cccc(OCC2CSc3ccccc32)c1CBr
InChIInChI=1S/C16H14BrClOS/c17-8-13-14(18)5-3-6-15(13)19-9-11-10-20-16-7-2-1-4-12(11)16/h1-7,11H,8-10H2
InChIKeyGWYCBBCEANCOJN-UHFFFAOYSA-N
MW369.71 g/mol
LogP5.50
Rot. Bonds4

About 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene

3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 114321048) has the molecular formula C16H14BrClOS and a molecular weight of 369.71 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
PubChem CID114321048
Molecular FormulaC16H14BrClOS
Molecular Weight369.71 g/mol
Exact Mass367.96
IUPAC Name3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESClc1cccc(OCC2CSc3ccccc32)c1CBr
InChIInChI=1S/C16H14BrClOS/c17-8-13-14(18)5-3-6-15(13)19-9-11-10-20-16-7-2-1-4-12(11)16/h1-7,11H,8-10H2
InChIKeyGWYCBBCEANCOJN-UHFFFAOYSA-N
XLogP5.50
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 ≤ 55.50
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-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220792
3-[(2-ethoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403765
3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220634
3-[(2,4,6-trichlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79404243
3-[[4-(bromomethyl)phenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79220646
(1S)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanamine
CID 79223193
3-chloro-4-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)benzenecarbothioamide
CID 79206503
3-[[4-(bromomethyl)-2,6-difluorophenoxy]methyl]-2,3-dihydro-1-benzothiophene
CID 79881359
3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79403230
[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]methanamine
CID 79223776
(1R)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-fluorophenyl]ethanol
CID 79215568
3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methylaniline
CID 79223773

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene (CID 114321048) is 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene is Clc1cccc(OCC2CSc3ccccc32)c1CBr.
What is the InChIKey of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is GWYCBBCEANCOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrClOS/c17-8-13-14(18)5-3-6-15(13)19-9-11-10-20-16-7-2-1-4-12(11)16/h1-7,11H,8-10H2.
What are the key properties of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene?
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 369.71 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 114321048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).