(1,1-difluoro-4-phenoxybutyl)sulfanylbenzene

C16H16F2OS — CID 135070957

IUPAC(1,1-difluoro-4-phenoxybutyl)sulfanylbenzene
SMILESFC(F)(CCCOc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16F2OS/c17-16(18,20-15-10-5-2-6-11-15)12-7-13-19-14-8-3-1-4-9-14/h1-6,8-11H,7,12-13H2
InChIKeyPQAWVEOHLGFMRV-UHFFFAOYSA-N
MW294.37 g/mol
LogP5.23
Rot. Bonds7

About (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene

(1,1-difluoro-4-phenoxybutyl)sulfanylbenzene (PubChem CID 135070957) has the molecular formula C16H16F2OS and a molecular weight of 294.37 g/mol. Its IUPAC name is (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene.

Molecular Properties

Compound Name(1,1-difluoro-4-phenoxybutyl)sulfanylbenzene
PubChem CID135070957
Molecular FormulaC16H16F2OS
Molecular Weight294.37 g/mol
Exact Mass294.09
IUPAC Name(1,1-difluoro-4-phenoxybutyl)sulfanylbenzene
SMILESFC(F)(CCCOc1ccccc1)Sc1ccccc1
InChIInChI=1S/C16H16F2OS/c17-16(18,20-15-10-5-2-6-11-15)12-7-13-19-14-8-3-1-4-9-14/h1-6,8-11H,7,12-13H2
InChIKeyPQAWVEOHLGFMRV-UHFFFAOYSA-N
XLogP5.23
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500294.37
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene?
The IUPAC name of (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene (CID 135070957) is (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene.
What is the SMILES notation for (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene?
The canonical SMILES for (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene is FC(F)(CCCOc1ccccc1)Sc1ccccc1.
What is the InChIKey of (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene?
The InChIKey is PQAWVEOHLGFMRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F2OS/c17-16(18,20-15-10-5-2-6-11-15)12-7-13-19-14-8-3-1-4-9-14/h1-6,8-11H,7,12-13H2.
What are the key properties of (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene?
(1,1-difluoro-4-phenoxybutyl)sulfanylbenzene has a molecular weight of 294.37 g/mol, XLogP of 5.23, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1,1-difluoro-4-phenoxybutyl)sulfanylbenzene is sourced from PubChem (CID 135070957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).