2,2-bis(4-fluorophenyl)thian-3-one

C17H14F2OS — CID 157214492

IUPAC2,2-bis(4-fluorophenyl)thian-3-one
SMILESO=C1CCCSC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H14F2OS/c18-14-7-3-12(4-8-14)17(16(20)2-1-11-21-17)13-5-9-15(19)10-6-13/h3-10H,1-2,11H2
InChIKeyASGKVZSQFMKEIG-UHFFFAOYSA-N
MW304.36 g/mol
LogP4.30
Rot. Bonds2

About 2,2-bis(4-fluorophenyl)thian-3-one

2,2-bis(4-fluorophenyl)thian-3-one (PubChem CID 157214492) has the molecular formula C17H14F2OS and a molecular weight of 304.36 g/mol. Its IUPAC name is 2,2-bis(4-fluorophenyl)thian-3-one.

Molecular Properties

Compound Name2,2-bis(4-fluorophenyl)thian-3-one
PubChem CID157214492
Molecular FormulaC17H14F2OS
Molecular Weight304.36 g/mol
Exact Mass304.07
IUPAC Name2,2-bis(4-fluorophenyl)thian-3-one
SMILESO=C1CCCSC1(c1ccc(F)cc1)c1ccc(F)cc1
InChIInChI=1S/C17H14F2OS/c18-14-7-3-12(4-8-14)17(16(20)2-1-11-21-17)13-5-9-15(19)10-6-13/h3-10H,1-2,11H2
InChIKeyASGKVZSQFMKEIG-UHFFFAOYSA-N
XLogP4.30
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 ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,2-bis(4-fluorophenyl)thian-3-one?
The IUPAC name of 2,2-bis(4-fluorophenyl)thian-3-one (CID 157214492) is 2,2-bis(4-fluorophenyl)thian-3-one.
What is the SMILES notation for 2,2-bis(4-fluorophenyl)thian-3-one?
The canonical SMILES for 2,2-bis(4-fluorophenyl)thian-3-one is O=C1CCCSC1(c1ccc(F)cc1)c1ccc(F)cc1.
What is the InChIKey of 2,2-bis(4-fluorophenyl)thian-3-one?
The InChIKey is ASGKVZSQFMKEIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14F2OS/c18-14-7-3-12(4-8-14)17(16(20)2-1-11-21-17)13-5-9-15(19)10-6-13/h3-10H,1-2,11H2.
What are the key properties of 2,2-bis(4-fluorophenyl)thian-3-one?
2,2-bis(4-fluorophenyl)thian-3-one has a molecular weight of 304.36 g/mol, XLogP of 4.30, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-bis(4-fluorophenyl)thian-3-one is sourced from PubChem (CID 157214492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).