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

C22H19F6NO3S — CID 53387286

IUPACS-[[(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
SMILESCC(=O)SCC12CO[C@H](c3ccc(C(F)(F)F)cc3)N1[C@H](c1ccc(C(F)(F)F)cc1)OC2
InChIInChI=1S/C22H19F6NO3S/c1-13(30)33-12-20-10-31-18(14-2-6-16(7-3-14)21(23,24)25)29(20)19(32-11-20)15-4-8-17(9-5-15)22(26,27)28/h2-9,18-19H,10-12H2,1H3/t18-,19+,20?
InChIKeyKFODARNESANAKZ-YOFSQIOKSA-N
MW491.45 g/mol
LogP5.80
Rot. Bonds4

About 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

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 (PubChem CID 53387286) has the molecular formula C22H19F6NO3S and a molecular weight of 491.45 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameS-[[(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
PubChem CID53387286
Molecular FormulaC22H19F6NO3S
Molecular Weight491.45 g/mol
Exact Mass491.10
IUPAC NameS-[[(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
SMILESCC(=O)SCC12CO[C@H](c3ccc(C(F)(F)F)cc3)N1[C@H](c1ccc(C(F)(F)F)cc1)OC2
InChIInChI=1S/C22H19F6NO3S/c1-13(30)33-12-20-10-31-18(14-2-6-16(7-3-14)21(23,24)25)29(20)19(32-11-20)15-4-8-17(9-5-15)22(26,27)28/h2-9,18-19H,10-12H2,1H3/t18-,19+,20?
InChIKeyKFODARNESANAKZ-YOFSQIOKSA-N
XLogP5.80
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)SCC12CO[C@H](c3ccc(C(F)(F)F)cc3)N1[C@H](c1ccc(C(F)(F)F)cc1)OC2.
What is the InChIKey of 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?
The InChIKey is KFODARNESANAKZ-YOFSQIOKSA-N. The full InChI is InChI=1S/C22H19F6NO3S/c1-13(30)33-12-20-10-31-18(14-2-6-16(7-3-14)21(23,24)25)29(20)19(32-11-20)15-4-8-17(9-5-15)22(26,27)28/h2-9,18-19H,10-12H2,1H3/t18-,19+,20?.
What are the key properties of 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?
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 has a molecular weight of 491.45 g/mol, XLogP of 5.80, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 53387286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).