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

C25H27F3O3S — CID 146163321

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

[(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163321) has the molecular formula C25H27F3O3S and a molecular weight of 464.55 g/mol. Its IUPAC name is [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

• Compound Name: [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
• PubChem CID: 146163321
• Molecular Formula: C25H27F3O3S
• Molecular Weight: 464.55 g/mol
• Exact Mass: 464.16
• IUPAC Name: [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
• SMILES: COc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(CC2CCCCC2)C(F)(F)F)cc1
• InChI: InChI=1S/C25H27F3O3S/c1-31-18-13-11-17(12-14-18)22(29)21-23(30)19-9-5-6-10-20(19)32-24(21,25(26,27)28)15-16-7-3-2-4-8-16/h5-6,9-14,16,21,23,30H,2-4,7-8,15H2,1H3/t21-,23+,24-/m1/s1
• InChIKey: LFXRFKPVPGPYRB-YFNKSVMNSA-N
• XLogP: 6.60
• TPSA: 46.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	464.55
LogP ≤ 5	6.60
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?

The IUPAC name of [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163321) is [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

What is the SMILES notation for [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?

The canonical SMILES for [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is COc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(CC2CCCCC2)C(F)(F)F)cc1.

What is the InChIKey of [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?

The InChIKey is LFXRFKPVPGPYRB-YFNKSVMNSA-N. The full InChI is InChI=1S/C25H27F3O3S/c1-31-18-13-11-17(12-14-18)22(29)21-23(30)19-9-5-6-10-20(19)32-24(21,25(26,27)28)15-16-7-3-2-4-8-16/h5-6,9-14,16,21,23,30H,2-4,7-8,15H2,1H3/t21-,23+,24-/m1/s1.

What are the key properties of [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?

[(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 464.55 g/mol, XLogP of 6.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R)-2-(cyclohexylmethyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).