oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol

C13H15F3O2S — CID 107135549

IUPACoxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESOC(c1ccc(SC(F)(F)F)cc1)C1CCCOC1
InChIInChI=1S/C13H15F3O2S/c14-13(15,16)19-11-5-3-9(4-6-11)12(17)10-2-1-7-18-8-10/h3-6,10,12,17H,1-2,7-8H2
InChIKeyAIKUIEGBADAKKY-UHFFFAOYSA-N
MW292.32 g/mol
LogP3.76
Rot. Bonds3

About oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol

oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol (PubChem CID 107135549) has the molecular formula C13H15F3O2S and a molecular weight of 292.32 g/mol. Its IUPAC name is oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol.

Molecular Properties

Compound Nameoxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol
PubChem CID107135549
Molecular FormulaC13H15F3O2S
Molecular Weight292.32 g/mol
Exact Mass292.07
IUPAC Nameoxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol
SMILESOC(c1ccc(SC(F)(F)F)cc1)C1CCCOC1
InChIInChI=1S/C13H15F3O2S/c14-13(15,16)19-11-5-3-9(4-6-11)12(17)10-2-1-7-18-8-10/h3-6,10,12,17H,1-2,7-8H2
InChIKeyAIKUIEGBADAKKY-UHFFFAOYSA-N
XLogP3.76
TPSA29.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.32
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The IUPAC name of oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol (CID 107135549) is oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol.
What is the SMILES notation for oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The canonical SMILES for oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol is OC(c1ccc(SC(F)(F)F)cc1)C1CCCOC1.
What is the InChIKey of oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol?
The InChIKey is AIKUIEGBADAKKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F3O2S/c14-13(15,16)19-11-5-3-9(4-6-11)12(17)10-2-1-7-18-8-10/h3-6,10,12,17H,1-2,7-8H2.
What are the key properties of oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol?
oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol has a molecular weight of 292.32 g/mol, XLogP of 3.76, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-3-yl-[4-(trifluoromethylsulfanyl)phenyl]methanol is sourced from PubChem (CID 107135549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).