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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Related Compounds

CID 53647487
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CID 69419561
CID 69419561
CID 69419563
CID 69419563
CID 141097872
CID 141097872
CID 141098000
CID 141098000
CID 174364383
CID 174364383
CID 11715986
CID 11715986
CID 21829444
CID 21829444
CID 135035619
CID 135035619
CID 135044647
CID 135044647
CID 178325703
CID 178325703
CID 79403706
CID 79403706

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).