3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene

C15H10BrFOS — CID 175383972

IUPAC3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene
SMILESCc1cc(Oc2csc3cc(F)ccc23)ccc1Br
InChIInChI=1S/C15H10BrFOS/c1-9-6-11(3-5-13(9)16)18-14-8-19-15-7-10(17)2-4-12(14)15/h2-8H,1H3
InChIKeyMQEAFFXCKDCBIR-UHFFFAOYSA-N
MW337.21 g/mol
LogP5.90
Rot. Bonds2

About 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene

3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene (PubChem CID 175383972) has the molecular formula C15H10BrFOS and a molecular weight of 337.21 g/mol. Its IUPAC name is 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene.

Molecular Properties

Compound Name3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene
PubChem CID175383972
Molecular FormulaC15H10BrFOS
Molecular Weight337.21 g/mol
Exact Mass335.96
IUPAC Name3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene
SMILESCc1cc(Oc2csc3cc(F)ccc23)ccc1Br
InChIInChI=1S/C15H10BrFOS/c1-9-6-11(3-5-13(9)16)18-14-8-19-15-7-10(17)2-4-12(14)15/h2-8H,1H3
InChIKeyMQEAFFXCKDCBIR-UHFFFAOYSA-N
XLogP5.90
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500337.21
LogP ≤ 55.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene?
The IUPAC name of 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene (CID 175383972) is 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene.
What is the SMILES notation for 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene?
The canonical SMILES for 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene is Cc1cc(Oc2csc3cc(F)ccc23)ccc1Br.
What is the InChIKey of 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene?
The InChIKey is MQEAFFXCKDCBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10BrFOS/c1-9-6-11(3-5-13(9)16)18-14-8-19-15-7-10(17)2-4-12(14)15/h2-8H,1H3.
What are the key properties of 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene?
3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene has a molecular weight of 337.21 g/mol, XLogP of 5.90, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromo-3-methylphenoxy)-6-fluoro-1-benzothiophene is sourced from PubChem (CID 175383972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).