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

C23H16ClF3O2S — CID 146163302

IUPAC(3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
SMILESO=C(c1cccc(Cl)c1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H16ClF3O2S/c24-16-10-6-7-14(13-16)20(28)19-21(29)17-11-4-5-12-18(17)30-22(19,23(25,26)27)15-8-2-1-3-9-15/h1-13,19,21,29H/t19-,21+,22-/m1/s1
InChIKeyUJVVXQDVWRNWBZ-BAGYTPMASA-N
MW448.89 g/mol
LogP6.44
Rot. Bonds3

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

(3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone (PubChem CID 146163302) has the molecular formula C23H16ClF3O2S and a molecular weight of 448.89 g/mol. Its IUPAC name is (3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone.

Molecular Properties

Compound Name(3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
PubChem CID146163302
Molecular FormulaC23H16ClF3O2S
Molecular Weight448.89 g/mol
Exact Mass448.05
IUPAC Name(3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
SMILESO=C(c1cccc(Cl)c1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H16ClF3O2S/c24-16-10-6-7-14(13-16)20(28)19-21(29)17-11-4-5-12-18(17)30-22(19,23(25,26)27)15-8-2-1-3-9-15/h1-13,19,21,29H/t19-,21+,22-/m1/s1
InChIKeyUJVVXQDVWRNWBZ-BAGYTPMASA-N
XLogP6.44
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.89
LogP ≤ 56.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone?
The IUPAC name of (3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone (CID 146163302) is (3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone.
What is the SMILES notation for (3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone?
The canonical SMILES for (3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone is O=C(c1cccc(Cl)c1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of (3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone?
The InChIKey is UJVVXQDVWRNWBZ-BAGYTPMASA-N. The full InChI is InChI=1S/C23H16ClF3O2S/c24-16-10-6-7-14(13-16)20(28)19-21(29)17-11-4-5-12-18(17)30-22(19,23(25,26)27)15-8-2-1-3-9-15/h1-13,19,21,29H/t19-,21+,22-/m1/s1.
What are the key properties of (3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone?
(3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone has a molecular weight of 448.89 g/mol, XLogP of 6.44, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chlorophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone is sourced from PubChem (CID 146163302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).