[(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol

C20H17F6NO2S — CID 53386966

IUPAC[(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol
SMILESFC(F)(F)c1ccc([C@H]2OCC3(CS)CO[C@@H](c4ccc(C(F)(F)F)cc4)N23)cc1
InChIInChI=1S/C20H17F6NO2S/c21-19(22,23)14-5-1-12(2-6-14)16-27-17(29-10-18(27,11-30)9-28-16)13-3-7-15(8-4-13)20(24,25)26/h1-8,16-17,30H,9-11H2/t16-,17+,18?
InChIKeyWXVVUKXHIANNFL-JWTNVVGKSA-N
MW449.42 g/mol
LogP5.45
Rot. Bonds3

About [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol

[(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol (PubChem CID 53386966) has the molecular formula C20H17F6NO2S and a molecular weight of 449.42 g/mol. Its IUPAC name is [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol.

Molecular Properties

Compound Name[(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol
PubChem CID53386966
Molecular FormulaC20H17F6NO2S
Molecular Weight449.42 g/mol
Exact Mass449.09
IUPAC Name[(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol
SMILESFC(F)(F)c1ccc([C@H]2OCC3(CS)CO[C@@H](c4ccc(C(F)(F)F)cc4)N23)cc1
InChIInChI=1S/C20H17F6NO2S/c21-19(22,23)14-5-1-12(2-6-14)16-27-17(29-10-18(27,11-30)9-28-16)13-3-7-15(8-4-13)20(24,25)26/h1-8,16-17,30H,9-11H2/t16-,17+,18?
InChIKeyWXVVUKXHIANNFL-JWTNVVGKSA-N
XLogP5.45
TPSA21.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.42
LogP ≤ 55.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5R)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 89362800
[(3S,5S,7aR)-5-(4-fluorophenyl)-3-[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 70902479
S-[[(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methyl] ethanethioate
CID 53387286
[(5S)-3,5-bis[3-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 87687457
[(2R)-4-(hydroxymethyl)-2-[4-(trifluoromethyl)phenyl]-1,3-oxazolidin-4-yl]methanol
CID 90769782
[3,5-bis(3-fluorophenyl)-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanol
CID 68626259
1-[2-(bromomethyl)cyclopropyl]-4-(trifluoromethyl)benzene
CID 81358226
2-[4-(trifluoromethyl)phenyl]oxolane
CID 72665644
[(1R,2S)-2-[4-(trifluoromethyl)phenyl]cyclopropyl]methanol
CID 95004062
1-ethyl-3-[4-(trifluoromethyl)phenyl]pyrrolidine
CID 57299449
(2S,4R)-2-(iodomethyl)-4-[4-(trifluoromethyl)phenyl]oxolane
CID 125456778
1-[(1R,2R)-2-methylcyclopropyl]-4-(trifluoromethyl)benzene
CID 11063442

Frequently Asked Questions

What is the IUPAC name of [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol?
The IUPAC name of [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol (CID 53386966) is [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol.
What is the SMILES notation for [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol?
The canonical SMILES for [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol is FC(F)(F)c1ccc([C@H]2OCC3(CS)CO[C@@H](c4ccc(C(F)(F)F)cc4)N23)cc1.
What is the InChIKey of [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol?
The InChIKey is WXVVUKXHIANNFL-JWTNVVGKSA-N. The full InChI is InChI=1S/C20H17F6NO2S/c21-19(22,23)14-5-1-12(2-6-14)16-27-17(29-10-18(27,11-30)9-28-16)13-3-7-15(8-4-13)20(24,25)26/h1-8,16-17,30H,9-11H2/t16-,17+,18?.
What are the key properties of [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol?
[(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol has a molecular weight of 449.42 g/mol, XLogP of 5.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5S)-3,5-bis[4-(trifluoromethyl)phenyl]-1,3,5,7-tetrahydro-[1,3]oxazolo[3,4-c][1,3]oxazol-7a-yl]methanethiol is sourced from PubChem (CID 53386966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).