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

C9H9F3O2S — CID 73129063

IUPAC1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13/h1-4,8,13-14H,5H2
InChIKeyAWOBEXGIRQZIMA-UHFFFAOYSA-N
MW238.23 g/mol
LogP2.32
Rot. Bonds3

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

1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol (PubChem CID 73129063) has the molecular formula C9H9F3O2S and a molecular weight of 238.23 g/mol. Its IUPAC name is 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol.

Molecular Properties

Compound Name1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
PubChem CID73129063
Molecular FormulaC9H9F3O2S
Molecular Weight238.23 g/mol
Exact Mass238.03
IUPAC Name1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol
SMILESOCC(O)c1ccc(SC(F)(F)F)cc1
InChIInChI=1S/C9H9F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13/h1-4,8,13-14H,5H2
InChIKeyAWOBEXGIRQZIMA-UHFFFAOYSA-N
XLogP2.32
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.23
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoic acid
CID 62395244
ethyl 3-hydroxy-3-[4-(trifluoromethylsulfanyl)phenyl]propanoate
CID 62393798
(3R)-3-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol
CID 171207279
2-(2,2,2-trifluoroethylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 61047131
2-(3-bromophenyl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 63895311
2-(5-ethylthiophen-2-yl)-1-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 65148012
3-ethyl-1-[4-(trifluoromethylsulfanyl)phenyl]heptan-1-ol
CID 63894731
(3S)-3-amino-2,2-dimethyl-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 171248825
(1S,2R)-1-amino-3-methyl-1-[4-(trifluoromethylsulfanyl)phenyl]butan-2-ol
CID 171268854
2-amino-3-[4-(trifluoromethylsulfanyl)phenyl]propan-1-ol;hydrochloride
CID 170892191
2-(cyclopentylamino)-2-[4-(trifluoromethylsulfanyl)phenyl]ethanol
CID 61055172
3,4-dihydroxy-4-[4-(trifluoromethylsulfanyl)phenyl]butanamide
CID 171899706

Frequently Asked Questions

What is the IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol?
The IUPAC name of 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol (CID 73129063) is 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol.
What is the SMILES notation for 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol?
The canonical SMILES for 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol is OCC(O)c1ccc(SC(F)(F)F)cc1.
What is the InChIKey of 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol?
The InChIKey is AWOBEXGIRQZIMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9F3O2S/c10-9(11,12)15-7-3-1-6(2-4-7)8(14)5-13/h1-4,8,13-14H,5H2.
What are the key properties of 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol?
1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol has a molecular weight of 238.23 g/mol, XLogP of 2.32, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(trifluoromethylsulfanyl)phenyl]ethane-1,2-diol is sourced from PubChem (CID 73129063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).