[(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone

C26H23F3O3S — CID 146163324

IUPAC[(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3cc(C)cc(C)c3S[C@@]2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C26H23F3O3S/c1-15-13-16(2)24-20(14-15)23(31)21(22(30)17-9-11-19(32-3)12-10-17)25(33-24,26(27,28)29)18-7-5-4-6-8-18/h4-14,21,23,31H,1-3H3/t21-,23+,25-/m1/s1
InChIKeyBPKYVSDFWFEODK-NMVJMZGASA-N
MW472.53 g/mol
LogP6.41
Rot. Bonds4

About [(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone

[(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163324) has the molecular formula C26H23F3O3S and a molecular weight of 472.53 g/mol. Its IUPAC name is [(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
PubChem CID146163324
Molecular FormulaC26H23F3O3S
Molecular Weight472.53 g/mol
Exact Mass472.13
IUPAC Name[(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3cc(C)cc(C)c3S[C@@]2(c2ccccc2)C(F)(F)F)cc1
InChIInChI=1S/C26H23F3O3S/c1-15-13-16(2)24-20(14-15)23(31)21(22(30)17-9-11-19(32-3)12-10-17)25(33-24,26(27,28)29)18-7-5-4-6-8-18/h4-14,21,23,31H,1-3H3/t21-,23+,25-/m1/s1
InChIKeyBPKYVSDFWFEODK-NMVJMZGASA-N
XLogP6.41
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.53
LogP ≤ 56.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(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-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-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
[(2R,3S,4R)-4-hydroxy-2-methyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163320
[(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
CID 146163321

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163324) is [(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@@H]2[C@@H](O)c3cc(C)cc(C)c3S[C@@]2(c2ccccc2)C(F)(F)F)cc1.
What is the InChIKey of [(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is BPKYVSDFWFEODK-NMVJMZGASA-N. The full InChI is InChI=1S/C26H23F3O3S/c1-15-13-16(2)24-20(14-15)23(31)21(22(30)17-9-11-19(32-3)12-10-17)25(33-24,26(27,28)29)18-7-5-4-6-8-18/h4-14,21,23,31H,1-3H3/t21-,23+,25-/m1/s1.
What are the key properties of [(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
[(2S,3S,4R)-4-hydroxy-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 472.53 g/mol, XLogP of 6.41, 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-6,8-dimethyl-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).