[(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate

C10H12F6O4S — CID 102014955

IUPAC[(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H](CSC[C@H](C)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O4S/c1-5(19-7(17)9(11,12)13)3-21-4-6(2)20-8(18)10(14,15)16/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyZRZOTLFEOUAPLV-WDSKDSINSA-N
MW342.26 g/mol
LogP2.71
Rot. Bonds6

About [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate

[(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate (PubChem CID 102014955) has the molecular formula C10H12F6O4S and a molecular weight of 342.26 g/mol. Its IUPAC name is [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate
PubChem CID102014955
Molecular FormulaC10H12F6O4S
Molecular Weight342.26 g/mol
Exact Mass342.04
IUPAC Name[(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate
SMILESC[C@@H](CSC[C@H](C)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F
InChIInChI=1S/C10H12F6O4S/c1-5(19-7(17)9(11,12)13)3-21-4-6(2)20-8(18)10(14,15)16/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1
InChIKeyZRZOTLFEOUAPLV-WDSKDSINSA-N
XLogP2.71
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.26
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate (CID 102014955) is [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate is C[C@@H](CSC[C@H](C)OC(=O)C(F)(F)F)OC(=O)C(F)(F)F.
What is the InChIKey of [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate?
The InChIKey is ZRZOTLFEOUAPLV-WDSKDSINSA-N. The full InChI is InChI=1S/C10H12F6O4S/c1-5(19-7(17)9(11,12)13)3-21-4-6(2)20-8(18)10(14,15)16/h5-6H,3-4H2,1-2H3/t5-,6-/m0/s1.
What are the key properties of [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate?
[(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate has a molecular weight of 342.26 g/mol, XLogP of 2.71, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[(2S)-2-(2,2,2-trifluoroacetyl)oxypropyl]sulfanylpropan-2-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 102014955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).