6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol

C13H17F3O2S — CID 67794204

IUPAC6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
SMILESCC(O)CC(O)CCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2S/c1-9(17)8-11(18)5-2-10-3-6-12(7-4-10)19-13(14,15)16/h3-4,6-7,9,11,17-18H,2,5,8H2,1H3
InChIKeyRQCUDMVBQSRGQQ-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.36
Rot. Bonds6

About 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol

6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol (PubChem CID 67794204) has the molecular formula C13H17F3O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol.

Molecular Properties

Compound Name6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
PubChem CID67794204
Molecular FormulaC13H17F3O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
SMILESCC(O)CC(O)CCc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2S/c1-9(17)8-11(18)5-2-10-3-6-12(7-4-10)19-13(14,15)16/h3-4,6-7,9,11,17-18H,2,5,8H2,1H3
InChIKeyRQCUDMVBQSRGQQ-UHFFFAOYSA-N
XLogP3.36
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.34
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol?
The IUPAC name of 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol (CID 67794204) is 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol.
What is the SMILES notation for 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol?
The canonical SMILES for 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol is CC(O)CC(O)CCc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol?
The InChIKey is RQCUDMVBQSRGQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2S/c1-9(17)8-11(18)5-2-10-3-6-12(7-4-10)19-13(14,15)16/h3-4,6-7,9,11,17-18H,2,5,8H2,1H3.
What are the key properties of 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol?
6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol has a molecular weight of 294.34 g/mol, XLogP of 3.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol is sourced from PubChem (CID 67794204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).