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

C25H21F3O3S — CID 146163316

IUPAC[(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C25H21F3O3S/c1-15-7-11-17(12-8-15)24(25(26,27)28)21(22(29)16-9-13-18(31-2)14-10-16)23(30)19-5-3-4-6-20(19)32-24/h3-14,21,23,30H,1-2H3/t21-,23+,24-/m1/s1
InChIKeyNEAQQXLIFGNFGO-YFNKSVMNSA-N
MW458.50 g/mol
LogP6.10
Rot. Bonds4

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

[(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163316) has the molecular formula C25H21F3O3S and a molecular weight of 458.50 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
PubChem CID146163316
Molecular FormulaC25H21F3O3S
Molecular Weight458.50 g/mol
Exact Mass458.12
IUPAC Name[(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccc(C)cc2)C(F)(F)F)cc1
InChIInChI=1S/C25H21F3O3S/c1-15-7-11-17(12-8-15)24(25(26,27)28)21(22(29)16-9-13-18(31-2)14-10-16)23(30)19-5-3-4-6-20(19)32-24/h3-14,21,23,30H,1-2H3/t21-,23+,24-/m1/s1
InChIKeyNEAQQXLIFGNFGO-YFNKSVMNSA-N
XLogP6.10
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.50
LogP ≤ 56.10
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]-(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)-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-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
[(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163320

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163316) is [(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccc(C)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is NEAQQXLIFGNFGO-YFNKSVMNSA-N. The full InChI is InChI=1S/C25H21F3O3S/c1-15-7-11-17(12-8-15)24(25(26,27)28)21(22(29)16-9-13-18(31-2)14-10-16)23(30)19-5-3-4-6-20(19)32-24/h3-14,21,23,30H,1-2H3/t21-,23+,24-/m1/s1.
What are the key properties of [(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
[(2S,3S,4R)-4-hydroxy-2-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 458.50 g/mol, XLogP of 6.10, 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-(4-methylphenyl)-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).