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

C24H19F3O2S — CID 146163306

IUPAC[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H19F3O2S/c1-15-11-13-16(14-12-15)21(28)20-22(29)18-9-5-6-10-19(18)30-23(20,24(25,26)27)17-7-3-2-4-8-17/h2-14,20,22,29H,1H3/t20-,22+,23-/m1/s1
InChIKeyZKGIXPPJGGHLRT-AKIFATBCSA-N
MW428.48 g/mol
LogP6.09
Rot. Bonds3

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

[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone (PubChem CID 146163306) has the molecular formula C24H19F3O2S and a molecular weight of 428.48 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone
PubChem CID146163306
Molecular FormulaC24H19F3O2S
Molecular Weight428.48 g/mol
Exact Mass428.11
IUPAC Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone
SMILESCc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H19F3O2S/c1-15-11-13-16(14-12-15)21(28)20-22(29)18-9-5-6-10-19(18)30-23(20,24(25,26)27)17-7-3-2-4-8-17/h2-14,20,22,29H,1H3/t20-,22+,23-/m1/s1
InChIKeyZKGIXPPJGGHLRT-AKIFATBCSA-N
XLogP6.09
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.48
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone
CID 146163301
(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-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
[(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163316
3-(Hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;3-(trifluoromethyl)benzoic acid
CID 69255563
3-(Hydroxymethyl)-5-methyl-2,3-dihydrothiochromen-4-one;2-(trifluoromethyl)benzoic acid
CID 69256489

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone (CID 146163306) is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone is Cc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone?
The InChIKey is ZKGIXPPJGGHLRT-AKIFATBCSA-N. The full InChI is InChI=1S/C24H19F3O2S/c1-15-11-13-16(14-12-15)21(28)20-22(29)18-9-5-6-10-19(18)30-23(20,24(25,26)27)17-7-3-2-4-8-17/h2-14,20,22,29H,1H3/t20-,22+,23-/m1/s1.
What are the key properties of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone?
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone has a molecular weight of 428.48 g/mol, XLogP of 6.09, 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]-(4-methylphenyl)methanone is sourced from PubChem (CID 146163306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).