3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene

C17H18OS — CID 79403230

IUPAC3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESCc1ccc(C)c(OCC2CSc3ccccc32)c1
InChIInChI=1S/C17H18OS/c1-12-7-8-13(2)16(9-12)18-10-14-11-19-17-6-4-3-5-15(14)17/h3-9,14H,10-11H2,1-2H3
InChIKeyXJVBFFLHUAZNMO-UHFFFAOYSA-N
MW270.40 g/mol
LogP4.57
Rot. Bonds3

About 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene

3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79403230) has the molecular formula C17H18OS and a molecular weight of 270.40 g/mol. Its IUPAC name is 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79403230
Molecular FormulaC17H18OS
Molecular Weight270.40 g/mol
Exact Mass270.11
IUPAC Name3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESCc1ccc(C)c(OCC2CSc3ccccc32)c1
InChIInChI=1S/C17H18OS/c1-12-7-8-13(2)16(9-12)18-10-14-11-19-17-6-4-3-5-15(14)17/h3-9,14H,10-11H2,1-2H3
InChIKeyXJVBFFLHUAZNMO-UHFFFAOYSA-N
XLogP4.57
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.40
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methylaniline
CID 79223773
(1S)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methylphenyl]ethanol
CID 79215081
2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-5-methylbenzoic acid
CID 79205566
3-[(2-iodophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220634
3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzofuran
CID 81005013
(1S)-1-[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanamine
CID 79223193
3-[(4-ethyl-2-methoxyphenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 107667679
[2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methoxyphenyl]methanamine
CID 79205890
[3-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)-4-methoxyphenyl]methanamine
CID 79205776
3-[(5-bromo-2-chlorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
CID 79220792
(1R)-1-[5-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 79215174
(1S)-1-[4-bromo-2-(2,3-dihydro-1-benzothiophen-3-ylmethoxy)phenyl]ethanol
CID 102949246

Frequently Asked Questions

What is the IUPAC name of 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene (CID 79403230) is 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene is Cc1ccc(C)c(OCC2CSc3ccccc32)c1.
What is the InChIKey of 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is XJVBFFLHUAZNMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18OS/c1-12-7-8-13(2)16(9-12)18-10-14-11-19-17-6-4-3-5-15(14)17/h3-9,14H,10-11H2,1-2H3.
What are the key properties of 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 270.40 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,5-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79403230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).