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

C24H19F3O3S — CID 146163307

IUPAC[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H19F3O3S/c1-30-17-13-11-15(12-14-17)21(28)20-22(29)18-9-5-6-10-19(18)31-23(20,24(25,26)27)16-7-3-2-4-8-16/h2-14,20,22,29H,1H3/t20-,22+,23-/m1/s1
InChIKeyKASGLDIBZGXVME-AKIFATBCSA-N
MW444.47 g/mol
LogP5.79
Rot. Bonds4

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

[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163307) has the molecular formula C24H19F3O3S and a molecular weight of 444.47 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
PubChem CID146163307
Molecular FormulaC24H19F3O3S
Molecular Weight444.47 g/mol
Exact Mass444.10
IUPAC Name[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C24H19F3O3S/c1-30-17-13-11-15(12-14-17)21(28)20-22(29)18-9-5-6-10-19(18)31-23(20,24(25,26)27)16-7-3-2-4-8-16/h2-14,20,22,29H,1H3/t20-,22+,23-/m1/s1
InChIKeyKASGLDIBZGXVME-AKIFATBCSA-N
XLogP5.79
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.47
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(4-Methoxyphenyl)-3-[4-(trifluoromethyl)phenyl]thiochromen-4-one
CID 53235900
[(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163300
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-phenylmethanone
CID 146163301
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methylphenyl)methanone
CID 146163306
[(2S,3S,4R)-2-(3-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163312
[(2S,3S,4R)-4-hydroxy-2-(3-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163313
[(2S,3S,4R)-2-(4-chlorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163314
[(2S,3S,4R)-2-(4-bromophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163315
[(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163316
[(2S,3S,4R)-4-hydroxy-2-(4-methoxyphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163317
[(2R,3S,4R)-4-hydroxy-2-thiophen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163318
[(2S,3S,4R)-4-hydroxy-2-naphthalen-2-yl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163319

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163307) is [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(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-methoxyphenyl)methanone?
The InChIKey is KASGLDIBZGXVME-AKIFATBCSA-N. The full InChI is InChI=1S/C24H19F3O3S/c1-30-17-13-11-15(12-14-17)21(28)20-22(29)18-9-5-6-10-19(18)31-23(20,24(25,26)27)16-7-3-2-4-8-16/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-methoxyphenyl)methanone?
[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 444.47 g/mol, XLogP of 5.79, 4 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]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).