[(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone

C20H19F3O3S — CID 146163322

IUPAC[(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCC[C@@]1(C(F)(F)F)Sc2ccccc2[C@H](O)[C@H]1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H19F3O3S/c1-3-19(20(21,22)23)16(17(24)12-8-10-13(26-2)11-9-12)18(25)14-6-4-5-7-15(14)27-19/h4-11,16,18,25H,3H2,1-2H3/t16-,18+,19-/m1/s1
InChIKeyIPLAZKFUBXOYSF-NZSAHSFTSA-N
MW396.43 g/mol
LogP5.04
Rot. Bonds4

About [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone

[(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163322) has the molecular formula C20H19F3O3S and a molecular weight of 396.43 g/mol. Its IUPAC name is [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
PubChem CID146163322
Molecular FormulaC20H19F3O3S
Molecular Weight396.43 g/mol
Exact Mass396.10
IUPAC Name[(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCC[C@@]1(C(F)(F)F)Sc2ccccc2[C@H](O)[C@H]1C(=O)c1ccc(OC)cc1
InChIInChI=1S/C20H19F3O3S/c1-3-19(20(21,22)23)16(17(24)12-8-10-13(26-2)11-9-12)18(25)14-6-4-5-7-15(14)27-19/h4-11,16,18,25H,3H2,1-2H3/t16-,18+,19-/m1/s1
InChIKeyIPLAZKFUBXOYSF-NZSAHSFTSA-N
XLogP5.04
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163322) is [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is CC[C@@]1(C(F)(F)F)Sc2ccccc2[C@H](O)[C@H]1C(=O)c1ccc(OC)cc1.
What is the InChIKey of [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is IPLAZKFUBXOYSF-NZSAHSFTSA-N. The full InChI is InChI=1S/C20H19F3O3S/c1-3-19(20(21,22)23)16(17(24)12-8-10-13(26-2)11-9-12)18(25)14-6-4-5-7-15(14)27-19/h4-11,16,18,25H,3H2,1-2H3/t16-,18+,19-/m1/s1.
What are the key properties of [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
[(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 396.43 g/mol, XLogP of 5.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R)-2-ethyl-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).