2,6-bis(4-fluorophenyl)thian-4-one

C17H14F2OS — CID 154091550

IUPAC2,6-bis(4-fluorophenyl)thian-4-one
SMILESO=C1CC(c2ccc(F)cc2)SC(c2ccc(F)cc2)C1
InChIInChI=1S/C17H14F2OS/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(21-16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2
InChIKeyRYYDFIKUHROMPT-UHFFFAOYSA-N
MW304.36 g/mol
LogP4.84
Rot. Bonds2

About 2,6-bis(4-fluorophenyl)thian-4-one

2,6-bis(4-fluorophenyl)thian-4-one (PubChem CID 154091550) has the molecular formula C17H14F2OS and a molecular weight of 304.36 g/mol. Its IUPAC name is 2,6-bis(4-fluorophenyl)thian-4-one.

Molecular Properties

Compound Name2,6-bis(4-fluorophenyl)thian-4-one
PubChem CID154091550
Molecular FormulaC17H14F2OS
Molecular Weight304.36 g/mol
Exact Mass304.07
IUPAC Name2,6-bis(4-fluorophenyl)thian-4-one
SMILESO=C1CC(c2ccc(F)cc2)SC(c2ccc(F)cc2)C1
InChIInChI=1S/C17H14F2OS/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(21-16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2
InChIKeyRYYDFIKUHROMPT-UHFFFAOYSA-N
XLogP4.84
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.36
LogP ≤ 54.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis(4-fluorophenyl)thian-4-one?
The IUPAC name of 2,6-bis(4-fluorophenyl)thian-4-one (CID 154091550) is 2,6-bis(4-fluorophenyl)thian-4-one.
What is the SMILES notation for 2,6-bis(4-fluorophenyl)thian-4-one?
The canonical SMILES for 2,6-bis(4-fluorophenyl)thian-4-one is O=C1CC(c2ccc(F)cc2)SC(c2ccc(F)cc2)C1.
What is the InChIKey of 2,6-bis(4-fluorophenyl)thian-4-one?
The InChIKey is RYYDFIKUHROMPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2OS/c18-13-5-1-11(2-6-13)16-9-15(20)10-17(21-16)12-3-7-14(19)8-4-12/h1-8,16-17H,9-10H2.
What are the key properties of 2,6-bis(4-fluorophenyl)thian-4-one?
2,6-bis(4-fluorophenyl)thian-4-one has a molecular weight of 304.36 g/mol, XLogP of 4.84, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis(4-fluorophenyl)thian-4-one is sourced from PubChem (CID 154091550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).