2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran

C15H15F3OS — CID 175576123

IUPAC2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran
SMILESCC1=CC(C)(CC(F)(F)Sc2ccc(F)cc2)OC=C1
InChIInChI=1S/C15H15F3OS/c1-11-7-8-19-14(2,9-11)10-15(17,18)20-13-5-3-12(16)4-6-13/h3-9H,10H2,1-2H3
InChIKeyHAPMNKMOJWHUDF-UHFFFAOYSA-N
MW300.35 g/mol
LogP5.15
Rot. Bonds4

About 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran

2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran (PubChem CID 175576123) has the molecular formula C15H15F3OS and a molecular weight of 300.35 g/mol. Its IUPAC name is 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran.

Molecular Properties

Compound Name2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran
PubChem CID175576123
Molecular FormulaC15H15F3OS
Molecular Weight300.35 g/mol
Exact Mass300.08
IUPAC Name2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran
SMILESCC1=CC(C)(CC(F)(F)Sc2ccc(F)cc2)OC=C1
InChIInChI=1S/C15H15F3OS/c1-11-7-8-19-14(2,9-11)10-15(17,18)20-13-5-3-12(16)4-6-13/h3-9H,10H2,1-2H3
InChIKeyHAPMNKMOJWHUDF-UHFFFAOYSA-N
XLogP5.15
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.35
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran?
The IUPAC name of 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran (CID 175576123) is 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran.
What is the SMILES notation for 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran?
The canonical SMILES for 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran is CC1=CC(C)(CC(F)(F)Sc2ccc(F)cc2)OC=C1.
What is the InChIKey of 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran?
The InChIKey is HAPMNKMOJWHUDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3OS/c1-11-7-8-19-14(2,9-11)10-15(17,18)20-13-5-3-12(16)4-6-13/h3-9H,10H2,1-2H3.
What are the key properties of 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran?
2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran has a molecular weight of 300.35 g/mol, XLogP of 5.15, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,2-difluoro-2-(4-fluorophenyl)sulfanylethyl]-2,4-dimethylpyran is sourced from PubChem (CID 175576123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).