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

C23H17F3O2S — CID 146163301

IUPAC[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H17F3O2S/c24-23(25,26)22(16-11-5-2-6-12-16)19(20(27)15-9-3-1-4-10-15)21(28)17-13-7-8-14-18(17)29-22/h1-14,19,21,28H/t19-,21+,22-/m1/s1
InChIKeyNCAQSNNQFNREEA-BAGYTPMASA-N
MW414.45 g/mol
LogP5.78
Rot. Bonds3

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

[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone (PubChem CID 146163301) has the molecular formula C23H17F3O2S and a molecular weight of 414.45 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone
PubChem CID146163301
Molecular FormulaC23H17F3O2S
Molecular Weight414.45 g/mol
Exact Mass414.09
IUPAC Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone
SMILESO=C(c1ccccc1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H17F3O2S/c24-23(25,26)22(16-11-5-2-6-12-16)19(20(27)15-9-3-1-4-10-15)21(28)17-13-7-8-14-18(17)29-22/h1-14,19,21,28H/t19-,21+,22-/m1/s1
InChIKeyNCAQSNNQFNREEA-BAGYTPMASA-N
XLogP5.78
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.45
LogP ≤ 55.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1,3-Bis(4-fluorophenyl)-3-oxopropyl]sulfanylbenzoic acid
CID 2826071
3-(Hydroxymethyl)-2-phenyl-4H-1-benzothiopyran-4-one
CID 339190
(3S)-3-[(1S)-2,2,2-trifluoro-1-hydroxyethyl]-2,3-dihydrothiochromen-4-one
CID 134955441
(3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
CID 146163302
(4-fluorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
CID 146163303
(4-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
CID 146163304
(4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
CID 146163305
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone
CID 146163306
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163307
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-thiophen-2-ylmethanone
CID 146163309
1-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]ethanone
CID 146163310
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-naphthalen-2-ylmethanone
CID 146163311

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone (CID 146163301) is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone is O=C(c1ccccc1)[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]-phenylmethanone?
The InChIKey is NCAQSNNQFNREEA-BAGYTPMASA-N. The full InChI is InChI=1S/C23H17F3O2S/c24-23(25,26)22(16-11-5-2-6-12-16)19(20(27)15-9-3-1-4-10-15)21(28)17-13-7-8-14-18(17)29-22/h1-14,19,21,28H/t19-,21+,22-/m1/s1.
What are the key properties of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone?
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone has a molecular weight of 414.45 g/mol, XLogP of 5.78, 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]-phenylmethanone is sourced from PubChem (CID 146163301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).