1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol

C13H17F3O2S — CID 67794201

IUPAC1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
SMILESCCC(O)CC(O)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2S/c1-2-10(17)8-11(18)7-9-3-5-12(6-4-9)19-13(14,15)16/h3-6,10-11,17-18H,2,7-8H2,1H3
InChIKeyBCMUZKRLCBWXRF-UHFFFAOYSA-N
MW294.34 g/mol
LogP3.36
Rot. Bonds6

About 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol

1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol (PubChem CID 67794201) has the molecular formula C13H17F3O2S and a molecular weight of 294.34 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
PubChem CID67794201
Molecular FormulaC13H17F3O2S
Molecular Weight294.34 g/mol
Exact Mass294.09
IUPAC Name1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol
SMILESCCC(O)CC(O)Cc1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C13H17F3O2S/c1-2-10(17)8-11(18)7-9-3-5-12(6-4-9)19-13(14,15)16/h3-6,10-11,17-18H,2,7-8H2,1H3
InChIKeyBCMUZKRLCBWXRF-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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Related Compounds

3-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]propane-1,2-diol
CID 66176743
1-(4-ethylsulfanylphenyl)butan-2-ol
CID 91658585
2-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 170892191
1-propyl-4-(trifluoromethylsulfanyl)benzene
CID 70828854
2-[[4-(trifluoromethylsulfanyl)phenyl]methyl]propanedinitrile
CID 22234991
(2S)-1-chloro-3-[4-(trifluoromethylsulfanyl)phenyl]propan-2-amine
CID 162376716
2-[4-(trifluoromethylsulfanyl)phenyl]butanoate
CID 154413095
4-methyl-5-[[4-(trifluoromethylsulfanyl)phenyl]methylamino]pentan-2-ol
CID 111448770
(1S)-1-[4-(trifluoromethylsulfanyl)phenyl]propan-1-amine
CID 171226809
(2R)-1-(4-methylphenyl)butan-2-ol
CID 39235998
(2S)-1-(4-methylphenyl)butan-2-ol
CID 39236000
3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol
CID 63894731

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol?
The IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol (CID 67794201) is 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol.
What is the SMILES notation for 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol?
The canonical SMILES for 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol is CCC(O)CC(O)Cc1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol?
The InChIKey is BCMUZKRLCBWXRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17F3O2S/c1-2-10(17)8-11(18)7-9-3-5-12(6-4-9)19-13(14,15)16/h3-6,10-11,17-18H,2,7-8H2,1H3.
What are the key properties of 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol?
1-[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 1-[4-(trifluoromethylsulfanyl)phenyl]hexane-2,4-diol is sourced from PubChem (CID 67794201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).