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

C15H12ClFOS — CID 79403706

IUPAC2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESFc1ccc(OCC2Cc3ccccc3S2)cc1Cl
InChIInChI=1S/C15H12ClFOS/c16-13-8-11(5-6-14(13)17)18-9-12-7-10-3-1-2-4-15(10)19-12/h1-6,8,12H,7,9H2
InChIKeyBGSFAWDQFZJNAX-UHFFFAOYSA-N
MW294.78 g/mol
LogP4.57
Rot. Bonds3

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

2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene (PubChem CID 79403706) has the molecular formula C15H12ClFOS and a molecular weight of 294.78 g/mol. Its IUPAC name is 2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene.

Molecular Properties

Compound Name2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
PubChem CID79403706
Molecular FormulaC15H12ClFOS
Molecular Weight294.78 g/mol
Exact Mass294.03
IUPAC Name2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene
SMILESFc1ccc(OCC2Cc3ccccc3S2)cc1Cl
InChIInChI=1S/C15H12ClFOS/c16-13-8-11(5-6-14(13)17)18-9-12-7-10-3-1-2-4-15(10)19-12/h1-6,8,12H,7,9H2
InChIKeyBGSFAWDQFZJNAX-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 ≤ 500294.78
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The IUPAC name of 2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene (CID 79403706) is 2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene.
What is the SMILES notation for 2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The canonical SMILES for 2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene is Fc1ccc(OCC2Cc3ccccc3S2)cc1Cl.
What is the InChIKey of 2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
The InChIKey is BGSFAWDQFZJNAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClFOS/c16-13-8-11(5-6-14(13)17)18-9-12-7-10-3-1-2-4-15(10)19-12/h1-6,8,12H,7,9H2.
What are the key properties of 2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene?
2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene has a molecular weight of 294.78 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 2-[(3-chloro-4-fluorophenoxy)methyl]-2,3-dihydro-1-benzothiophene is sourced from PubChem (CID 79403706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).