(3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol

C11H11F3O2S — CID 134967831

IUPAC(3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol
SMILESO[C@@H]1c2ccccc2SC[C@@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C11H11F3O2S/c12-11(13,14)10(16)7-5-17-8-4-2-1-3-6(8)9(7)15/h1-4,7,9-10,15-16H,5H2/t7-,9+,10-/m0/s1
InChIKeyRHZKFSBRPIWYMB-SFGNSQDASA-N
MW264.27 g/mol
LogP2.37
Rot. Bonds1

About (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol

(3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol (PubChem CID 134967831) has the molecular formula C11H11F3O2S and a molecular weight of 264.27 g/mol. Its IUPAC name is (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol.

Molecular Properties

Compound Name(3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol
PubChem CID134967831
Molecular FormulaC11H11F3O2S
Molecular Weight264.27 g/mol
Exact Mass264.04
IUPAC Name(3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol
SMILESO[C@@H]1c2ccccc2SC[C@@H]1[C@H](O)C(F)(F)F
InChIInChI=1S/C11H11F3O2S/c12-11(13,14)10(16)7-5-17-8-4-2-1-3-6(8)9(7)15/h1-4,7,9-10,15-16H,5H2/t7-,9+,10-/m0/s1
InChIKeyRHZKFSBRPIWYMB-SFGNSQDASA-N
XLogP2.37
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.27
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol?
The IUPAC name of (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol (CID 134967831) is (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol.
What is the SMILES notation for (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol?
The canonical SMILES for (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol is O[C@@H]1c2ccccc2SC[C@@H]1[C@H](O)C(F)(F)F.
What is the InChIKey of (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol?
The InChIKey is RHZKFSBRPIWYMB-SFGNSQDASA-N. The full InChI is InChI=1S/C11H11F3O2S/c12-11(13,14)10(16)7-5-17-8-4-2-1-3-6(8)9(7)15/h1-4,7,9-10,15-16H,5H2/t7-,9+,10-/m0/s1.
What are the key properties of (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol?
(3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol has a molecular weight of 264.27 g/mol, XLogP of 2.37, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-3,4-dihydro-2H-thiochromen-4-ol is sourced from PubChem (CID 134967831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).