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

C17H17ClOS — CID 79403994

IUPAC2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESCc1cc(Cl)cc(C)c1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H17ClOS/c1-11-7-14(18)8-12(2)17(11)19-10-15-9-13-5-3-4-6-16(13)20-15/h3-8,15H,9-10H2,1-2H3
InChIKeyDXJDANKPEQJWSJ-UHFFFAOYSA-N
MW304.84 g/mol
LogP5.05
Rot. Bonds3

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

2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79403994) has the molecular formula C17H17ClOS and a molecular weight of 304.84 g/mol. Its IUPAC name is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79403994
Molecular FormulaC17H17ClOS
Molecular Weight304.84 g/mol
Exact Mass304.07
IUPAC Name2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESCc1cc(Cl)cc(C)c1OCC1Cc2ccccc2S1
InChIInChI=1S/C17H17ClOS/c1-11-7-14(18)8-12(2)17(11)19-10-15-9-13-5-3-4-6-16(13)20-15/h3-8,15H,9-10H2,1-2H3
InChIKeyDXJDANKPEQJWSJ-UHFFFAOYSA-N
XLogP5.05
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500304.84
LogP ≤ 55.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene (CID 79403994) is 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene is Cc1cc(Cl)cc(C)c1OCC1Cc2ccccc2S1.
What is the InChIKey of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is DXJDANKPEQJWSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClOS/c1-11-7-14(18)8-12(2)17(11)19-10-15-9-13-5-3-4-6-16(13)20-15/h3-8,15H,9-10H2,1-2H3.
What are the key properties of 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene?
2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 304.84 g/mol, XLogP of 5.05, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chloro-2,6-dimethylphenoxy)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79403994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).