(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one

C11H9F3O2S — CID 134955441

IUPAC(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one
SMILESO=C1c2ccccc2SC[C@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C11H9F3O2S/c12-11(13,14)10(16)7-5-17-8-4-2-1-3-6(8)9(7)15/h1-4,7,10,16H,5H2/t7-,10+/m1/s1
InChIKeyLOFNADQEZLXQNN-XCBNKYQSSA-N
MW262.25 g/mol
LogP2.51
Rot. Bonds1

About (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one

(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one (PubChem CID 134955441) has the molecular formula C11H9F3O2S and a molecular weight of 262.25 g/mol. Its IUPAC name is (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one.

Molecular Properties

Compound Name(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one
PubChem CID134955441
Molecular FormulaC11H9F3O2S
Molecular Weight262.25 g/mol
Exact Mass262.03
IUPAC Name(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one
SMILESO=C1c2ccccc2SC[C@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C11H9F3O2S/c12-11(13,14)10(16)7-5-17-8-4-2-1-3-6(8)9(7)15/h1-4,7,10,16H,5H2/t7-,10+/m1/s1
InChIKeyLOFNADQEZLXQNN-XCBNKYQSSA-N
XLogP2.51
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.25
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one?
The IUPAC name of (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one (CID 134955441) is (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one.
What is the SMILES notation for (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one?
The canonical SMILES for (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one is O=C1c2ccccc2SC[C@H]1[C@H](O)C(F)(F)F.
What is the InChIKey of (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one?
The InChIKey is LOFNADQEZLXQNN-XCBNKYQSSA-N. The full InChI is InChI=1S/C11H9F3O2S/c12-11(13,14)10(16)7-5-17-8-4-2-1-3-6(8)9(7)15/h1-4,7,10,16H,5H2/t7-,10+/m1/s1.
What are the key properties of (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one?
(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one has a molecular weight of 262.25 g/mol, XLogP of 2.51, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one is sourced from PubChem (CID 134955441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).