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

C16H12BrClOS — CID 114320887

IUPAC3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene
SMILESClc1cccc(OCc2csc3ccccc23)c1CBr
InChIInChI=1S/C16H12BrClOS/c17-8-13-14(18)5-3-6-15(13)19-9-11-10-20-16-7-2-1-4-12(11)16/h1-7,10H,8-9H2
InChIKeyXSMOHYVDRKCBFF-UHFFFAOYSA-N
MW367.70 g/mol
LogP6.03
Rot. Bonds4

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

3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene (PubChem CID 114320887) has the molecular formula C16H12BrClOS and a molecular weight of 367.70 g/mol. Its IUPAC name is 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene
PubChem CID114320887
Molecular FormulaC16H12BrClOS
Molecular Weight367.70 g/mol
Exact Mass365.95
IUPAC Name3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene
SMILESClc1cccc(OCc2csc3ccccc23)c1CBr
InChIInChI=1S/C16H12BrClOS/c17-8-13-14(18)5-3-6-15(13)19-9-11-10-20-16-7-2-1-4-12(11)16/h1-7,10H,8-9H2
InChIKeyXSMOHYVDRKCBFF-UHFFFAOYSA-N
XLogP6.03
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.70
LogP ≤ 56.03
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-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene
CID 63739324
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]thiophene
CID 114320906
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-6-amine
CID 117178087
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
CID 63742992
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene
CID 63737043
4-(1-benzothiophen-3-ylmethoxy)-3-chlorobenzaldehyde
CID 63743151
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-4-ol
CID 117170889
[2-(1-benzothiophen-3-ylmethoxy)-5-chlorophenyl]methanamine
CID 63743324
2-(bromomethyl)-1-chloro-3-[(2,5-dimethylphenyl)methoxy]benzene
CID 113276988
1-[(4-bromo-2-fluorophenyl)methoxy]-2-(bromomethyl)-3-chlorobenzene
CID 113276980
3-[(2-chlorophenoxy)methyl]-1-benzothiophen-7-amine
CID 117181514

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene?
The IUPAC name of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene (CID 114320887) is 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene.
What is the SMILES notation for 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene?
The canonical SMILES for 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene is Clc1cccc(OCc2csc3ccccc23)c1CBr.
What is the InChIKey of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene?
The InChIKey is XSMOHYVDRKCBFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrClOS/c17-8-13-14(18)5-3-6-15(13)19-9-11-10-20-16-7-2-1-4-12(11)16/h1-7,10H,8-9H2.
What are the key properties of 3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene?
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene has a molecular weight of 367.70 g/mol, XLogP of 6.03, 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]-1-benzothiophene is sourced from PubChem (CID 114320887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).