4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol

C22H19F3O2S — CID 19764788

IUPAC4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol
SMILESOC1(c2cc(Sc3ccc4ccccc4c3)cc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C22H19F3O2S/c23-22(24,25)18-12-17(21(26)7-9-27-10-8-21)13-20(14-18)28-19-6-5-15-3-1-2-4-16(15)11-19/h1-6,11-14,26H,7-10H2
InChIKeyYIAJFKDETVLSQU-UHFFFAOYSA-N
MW404.45 g/mol
LogP6.01
Rot. Bonds3

About 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol

4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol (PubChem CID 19764788) has the molecular formula C22H19F3O2S and a molecular weight of 404.45 g/mol. Its IUPAC name is 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol.

Molecular Properties

Compound Name4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol
PubChem CID19764788
Molecular FormulaC22H19F3O2S
Molecular Weight404.45 g/mol
Exact Mass404.11
IUPAC Name4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol
SMILESOC1(c2cc(Sc3ccc4ccccc4c3)cc(C(F)(F)F)c2)CCOCC1
InChIInChI=1S/C22H19F3O2S/c23-22(24,25)18-12-17(21(26)7-9-27-10-8-21)13-20(14-18)28-19-6-5-15-3-1-2-4-16(15)11-19/h1-6,11-14,26H,7-10H2
InChIKeyYIAJFKDETVLSQU-UHFFFAOYSA-N
XLogP6.01
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.45
LogP ≤ 56.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol?
The IUPAC name of 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol (CID 19764788) is 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol.
What is the SMILES notation for 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol?
The canonical SMILES for 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol is OC1(c2cc(Sc3ccc4ccccc4c3)cc(C(F)(F)F)c2)CCOCC1.
What is the InChIKey of 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol?
The InChIKey is YIAJFKDETVLSQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O2S/c23-22(24,25)18-12-17(21(26)7-9-27-10-8-21)13-20(14-18)28-19-6-5-15-3-1-2-4-16(15)11-19/h1-6,11-14,26H,7-10H2.
What are the key properties of 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol?
4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol has a molecular weight of 404.45 g/mol, XLogP of 6.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-naphthalen-2-ylsulfanyl-5-(trifluoromethyl)phenyl]oxan-4-ol is sourced from PubChem (CID 19764788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).