2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone

C13H13F3O4S2 — CID 54359055

IUPAC2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone
SMILESO=C(c1ccc(S[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1)C(F)(F)F
InChIInChI=1S/C13H13F3O4S2/c14-13(15,16)11(20)6-1-3-7(4-2-6)22-12-10(19)9(18)8(17)5-21-12/h1-4,8-10,12,17-19H,5H2/t8-,9+,10-,12+/m1/s1
InChIKeyULEDHFGTRIOYKQ-KLBPJQLPSA-N
MW354.37 g/mol
LogP1.68
Rot. Bonds3

About 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone

2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone (PubChem CID 54359055) has the molecular formula C13H13F3O4S2 and a molecular weight of 354.37 g/mol. Its IUPAC name is 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone.

Molecular Properties

Compound Name2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone
PubChem CID54359055
Molecular FormulaC13H13F3O4S2
Molecular Weight354.37 g/mol
Exact Mass354.02
IUPAC Name2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone
SMILESO=C(c1ccc(S[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1)C(F)(F)F
InChIInChI=1S/C13H13F3O4S2/c14-13(15,16)11(20)6-1-3-7(4-2-6)22-12-10(19)9(18)8(17)5-21-12/h1-4,8-10,12,17-19H,5H2/t8-,9+,10-,12+/m1/s1
InChIKeyULEDHFGTRIOYKQ-KLBPJQLPSA-N
XLogP1.68
TPSA77.76 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone?
The IUPAC name of 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone (CID 54359055) is 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone.
What is the SMILES notation for 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone?
The canonical SMILES for 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone is O=C(c1ccc(S[C@@H]2SC[C@@H](O)[C@H](O)[C@H]2O)cc1)C(F)(F)F.
What is the InChIKey of 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone?
The InChIKey is ULEDHFGTRIOYKQ-KLBPJQLPSA-N. The full InChI is InChI=1S/C13H13F3O4S2/c14-13(15,16)11(20)6-1-3-7(4-2-6)22-12-10(19)9(18)8(17)5-21-12/h1-4,8-10,12,17-19H,5H2/t8-,9+,10-,12+/m1/s1.
What are the key properties of 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone?
2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone has a molecular weight of 354.37 g/mol, XLogP of 1.68, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2,2-trifluoro-1-[4-[(2S,3R,4S,5S)-3,4,5-trihydroxythian-2-yl]sulfanylphenyl]ethanone is sourced from PubChem (CID 54359055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).