2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene

C18H19ClOS — CID 79228154

IUPAC2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESCc1cc(CCl)cc(C)c1OCC1Cc2ccccc2S1
InChIInChI=1S/C18H19ClOS/c1-12-7-14(10-19)8-13(2)18(12)20-11-16-9-15-5-3-4-6-17(15)21-16/h3-8,16H,9-11H2,1-2H3
InChIKeySIPPUOLIXFODMS-UHFFFAOYSA-N
MW318.87 g/mol
LogP5.14
Rot. Bonds4

About 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene

2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79228154) has the molecular formula C18H19ClOS and a molecular weight of 318.87 g/mol. Its IUPAC name is 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79228154
Molecular FormulaC18H19ClOS
Molecular Weight318.87 g/mol
Exact Mass318.08
IUPAC Name2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene
SMILESCc1cc(CCl)cc(C)c1OCC1Cc2ccccc2S1
InChIInChI=1S/C18H19ClOS/c1-12-7-14(10-19)8-13(2)18(12)20-11-16-9-15-5-3-4-6-17(15)21-16/h3-8,16H,9-11H2,1-2H3
InChIKeySIPPUOLIXFODMS-UHFFFAOYSA-N
XLogP5.14
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.87
LogP ≤ 55.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[[4-(chloromethyl)-2,6-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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene (CID 79228154) is 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene is Cc1cc(CCl)cc(C)c1OCC1Cc2ccccc2S1.
What is the InChIKey of 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is SIPPUOLIXFODMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19ClOS/c1-12-7-14(10-19)8-13(2)18(12)20-11-16-9-15-5-3-4-6-17(15)21-16/h3-8,16H,9-11H2,1-2H3.
What are the key properties of 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene?
2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 318.87 g/mol, XLogP of 5.14, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(chloromethyl)-2,6-dimethylphenoxy]methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79228154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).