3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene

C16H13BrOS — CID 63742992

IUPAC3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
SMILESCc1ccc(OCc2csc3ccccc23)c(Br)c1
InChIInChI=1S/C16H13BrOS/c1-11-6-7-15(14(17)8-11)18-9-12-10-19-16-5-3-2-4-13(12)16/h2-8,10H,9H2,1H3
InChIKeyGNRDCRYIWLETJN-UHFFFAOYSA-N
MW333.25 g/mol
LogP5.55
Rot. Bonds3

About 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene

3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene (PubChem CID 63742992) has the molecular formula C16H13BrOS and a molecular weight of 333.25 g/mol. Its IUPAC name is 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene.

Molecular Properties

Compound Name3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
PubChem CID63742992
Molecular FormulaC16H13BrOS
Molecular Weight333.25 g/mol
Exact Mass331.99
IUPAC Name3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene
SMILESCc1ccc(OCc2csc3ccccc23)c(Br)c1
InChIInChI=1S/C16H13BrOS/c1-11-6-7-15(14(17)8-11)18-9-12-10-19-16-5-3-2-4-13(12)16/h2-8,10H,9H2,1H3
InChIKeyGNRDCRYIWLETJN-UHFFFAOYSA-N
XLogP5.55
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500333.25
LogP ≤ 55.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-[2-(1-benzothiophen-3-ylmethoxy)-5-methylphenyl]ethanamine
CID 78950722
1-[2-(1-benzothiophen-3-ylmethoxy)-5-bromophenyl]-N-methylmethanamine
CID 63743330
3-[(2-methoxyphenoxy)methyl]-1-benzothiophene
CID 117170894
2-(1-benzothiophen-3-yl)-1-(2-bromo-4-methylphenyl)ethanone
CID 114965658
3-[[2-(bromomethyl)-4-chlorophenoxy]methyl]-1-benzothiophene
CID 63739324
4-(1-benzothiophen-3-ylmethoxy)-3-methoxyaniline
CID 63744670
4-(1-benzothiophen-3-ylmethoxy)-3,5-dibromobenzaldehyde
CID 107738165
4-(1-benzothiophen-3-ylmethoxy)-3-chlorobenzaldehyde
CID 63743151
3-[[2-(bromomethyl)-5-methoxyphenoxy]methyl]-1-benzothiophene
CID 63737043
[2-(1-benzothiophen-3-ylmethoxy)-5-chlorophenyl]methanamine
CID 63743324
3-[[2-(bromomethyl)-3-chlorophenoxy]methyl]-1-benzothiophene
CID 114320887
1-[5-amino-2-(1-benzothiophen-3-ylmethoxy)phenyl]ethanone
CID 116541051

Frequently Asked Questions

What is the IUPAC name of 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene?
The IUPAC name of 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene (CID 63742992) is 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene.
What is the SMILES notation for 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene?
The canonical SMILES for 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene is Cc1ccc(OCc2csc3ccccc23)c(Br)c1.
What is the InChIKey of 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene?
The InChIKey is GNRDCRYIWLETJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13BrOS/c1-11-6-7-15(14(17)8-11)18-9-12-10-19-16-5-3-2-4-13(12)16/h2-8,10H,9H2,1H3.
What are the key properties of 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene?
3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene has a molecular weight of 333.25 g/mol, XLogP of 5.55, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-bromo-4-methylphenoxy)methyl]-1-benzothiophene is sourced from PubChem (CID 63742992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).