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

C27H19F3O2S — CID 146163311

IUPAC[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H19F3O2S/c28-27(29,30)26(20-10-2-1-3-11-20)23(25(32)21-12-6-7-13-22(21)33-26)24(31)19-15-14-17-8-4-5-9-18(17)16-19/h1-16,23,25,32H/t23-,25+,26-/m1/s1
InChIKeyHUUSJHRDOMSALB-DMTNHVFBSA-N
MW464.51 g/mol
LogP6.94
Rot. Bonds3

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

[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone (PubChem CID 146163311) has the molecular formula C27H19F3O2S and a molecular weight of 464.51 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone
PubChem CID146163311
Molecular FormulaC27H19F3O2S
Molecular Weight464.51 g/mol
Exact Mass464.11
IUPAC Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone
SMILESO=C(c1ccc2ccccc2c1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C27H19F3O2S/c28-27(29,30)26(20-10-2-1-3-11-20)23(25(32)21-12-6-7-13-22(21)33-26)24(31)19-15-14-17-8-4-5-9-18(17)16-19/h1-16,23,25,32H/t23-,25+,26-/m1/s1
InChIKeyHUUSJHRDOMSALB-DMTNHVFBSA-N
XLogP6.94
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.51
LogP ≤ 56.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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]-naphthalen-2-ylmethanone?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone (CID 146163311) is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone is O=C(c1ccc2ccccc2c1)[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]-naphthalen-2-ylmethanone?
The InChIKey is HUUSJHRDOMSALB-DMTNHVFBSA-N. The full InChI is InChI=1S/C27H19F3O2S/c28-27(29,30)26(20-10-2-1-3-11-20)23(25(32)21-12-6-7-13-22(21)33-26)24(31)19-15-14-17-8-4-5-9-18(17)16-19/h1-16,23,25,32H/t23-,25+,26-/m1/s1.
What are the key properties of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone?
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone has a molecular weight of 464.51 g/mol, XLogP of 6.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 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]-naphthalen-2-ylmethanone is sourced from PubChem (CID 146163311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).