4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene

C16H14F2O2S — CID 169258981

IUPAC4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene
SMILESCOc1ccc2c(sc3c(F)c(OC(C)C)ccc32)c1F
InChIInChI=1S/C16H14F2O2S/c1-8(2)20-12-7-5-10-9-4-6-11(19-3)13(17)15(9)21-16(10)14(12)18/h4-8H,1-3H3
InChIKeyLEFJUASYUDXNCD-UHFFFAOYSA-N
MW308.35 g/mol
LogP5.13
Rot. Bonds3

About 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene

4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene (PubChem CID 169258981) has the molecular formula C16H14F2O2S and a molecular weight of 308.35 g/mol. Its IUPAC name is 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene.

Molecular Properties

Compound Name4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene
PubChem CID169258981
Molecular FormulaC16H14F2O2S
Molecular Weight308.35 g/mol
Exact Mass308.07
IUPAC Name4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene
SMILESCOc1ccc2c(sc3c(F)c(OC(C)C)ccc32)c1F
InChIInChI=1S/C16H14F2O2S/c1-8(2)20-12-7-5-10-9-4-6-11(19-3)13(17)15(9)21-16(10)14(12)18/h4-8H,1-3H3
InChIKeyLEFJUASYUDXNCD-UHFFFAOYSA-N
XLogP5.13
TPSA18.46 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500308.35
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene?
The IUPAC name of 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene (CID 169258981) is 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene.
What is the SMILES notation for 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene?
The canonical SMILES for 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene is COc1ccc2c(sc3c(F)c(OC(C)C)ccc32)c1F.
What is the InChIKey of 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene?
The InChIKey is LEFJUASYUDXNCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F2O2S/c1-8(2)20-12-7-5-10-9-4-6-11(19-3)13(17)15(9)21-16(10)14(12)18/h4-8H,1-3H3.
What are the key properties of 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene?
4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene has a molecular weight of 308.35 g/mol, XLogP of 5.13, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-difluoro-3-methoxy-7-propan-2-yloxydibenzothiophene is sourced from PubChem (CID 169258981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).