[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone

C21H15F3O2S2 — CID 146163309

IUPAC[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H15F3O2S2/c22-21(23,24)20(13-7-2-1-3-8-13)17(19(26)16-11-6-12-27-16)18(25)14-9-4-5-10-15(14)28-20/h1-12,17-18,25H/t17-,18-,20+/m0/s1
InChIKeyOFIUWOZSWBQHLA-CMKODMSKSA-N
MW420.48 g/mol
LogP5.84
Rot. Bonds3

About [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone

[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone (PubChem CID 146163309) has the molecular formula C21H15F3O2S2 and a molecular weight of 420.48 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone
PubChem CID146163309
Molecular FormulaC21H15F3O2S2
Molecular Weight420.48 g/mol
Exact Mass420.05
IUPAC Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone
SMILESO=C(c1cccs1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H15F3O2S2/c22-21(23,24)20(13-7-2-1-3-8-13)17(19(26)16-11-6-12-27-16)18(25)14-9-4-5-10-15(14)28-20/h1-12,17-18,25H/t17-,18-,20+/m0/s1
InChIKeyOFIUWOZSWBQHLA-CMKODMSKSA-N
XLogP5.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.48
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone (CID 146163309) is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone is O=C(c1cccs1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone?
The InChIKey is OFIUWOZSWBQHLA-CMKODMSKSA-N. The full InChI is InChI=1S/C21H15F3O2S2/c22-21(23,24)20(13-7-2-1-3-8-13)17(19(26)16-11-6-12-27-16)18(25)14-9-4-5-10-15(14)28-20/h1-12,17-18,25H/t17-,18-,20+/m0/s1.
What are the key properties of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone?
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone has a molecular weight of 420.48 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone is sourced from PubChem (CID 146163309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).