2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol

C12H13F3O2S — CID 141392854

IUPAC2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cccc(OC2CCCCO2)c1S
InChIInChI=1S/C12H13F3O2S/c13-12(14,15)8-4-3-5-9(11(8)18)17-10-6-1-2-7-16-10/h3-5,10,18H,1-2,6-7H2
InChIKeyQUXHLKKJOUTQPL-UHFFFAOYSA-N
MW278.29 g/mol
LogP3.90
Rot. Bonds2

About 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol

2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol (PubChem CID 141392854) has the molecular formula C12H13F3O2S and a molecular weight of 278.29 g/mol. Its IUPAC name is 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol.

Molecular Properties

Compound Name2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol
PubChem CID141392854
Molecular FormulaC12H13F3O2S
Molecular Weight278.29 g/mol
Exact Mass278.06
IUPAC Name2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol
SMILESFC(F)(F)c1cccc(OC2CCCCO2)c1S
InChIInChI=1S/C12H13F3O2S/c13-12(14,15)8-4-3-5-9(11(8)18)17-10-6-1-2-7-16-10/h3-5,10,18H,1-2,6-7H2
InChIKeyQUXHLKKJOUTQPL-UHFFFAOYSA-N
XLogP3.90
TPSA18.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.29
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[2-[(2R)-oxan-2-yl]oxyphenoxy]oxane
CID 6932695
(2S)-2-(2-ethynylphenoxy)oxane
CID 86326828
(2S)-2-(2,3-diethynylphenoxy)oxane
CID 102172990
2-[2-(2-fluoroethynyl)phenoxy]oxane
CID 139891830
2-methoxy-6-(trifluoromethyl)benzenethiol
CID 18417566
2-(2-ethenylphenoxy)oxecane
CID 139905565
4-fluoro-2-(oxan-2-yloxy)aniline
CID 155295982
2-(2-fluoro-5-isocyanophenoxy)oxane
CID 140655223
2-(3-bromophenoxy)oxane
CID 5067264
5-(oxan-2-yloxy)naphthalene-2-carbonitrile
CID 67656854
2-(2,5-dimethylphenoxy)oxane
CID 15305690
2-(2-ethenylphenoxy)oxolane
CID 18792586

Frequently Asked Questions

What is the IUPAC name of 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol?
The IUPAC name of 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol (CID 141392854) is 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol.
What is the SMILES notation for 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol?
The canonical SMILES for 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol is FC(F)(F)c1cccc(OC2CCCCO2)c1S.
What is the InChIKey of 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol?
The InChIKey is QUXHLKKJOUTQPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13F3O2S/c13-12(14,15)8-4-3-5-9(11(8)18)17-10-6-1-2-7-16-10/h3-5,10,18H,1-2,6-7H2.
What are the key properties of 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol?
2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol has a molecular weight of 278.29 g/mol, XLogP of 3.90, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(oxan-2-yloxy)-6-(trifluoromethyl)benzenethiol is sourced from PubChem (CID 141392854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).