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

C23H16BrF3O2S — CID 146163305

IUPAC(4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H16BrF3O2S/c24-16-12-10-14(11-13-16)20(28)19-21(29)17-8-4-5-9-18(17)30-22(19,23(25,26)27)15-6-2-1-3-7-15/h1-13,19,21,29H/t19-,21+,22-/m1/s1
InChIKeyVUVPFVIAWFRTMD-BAGYTPMASA-N
MW493.34 g/mol
LogP6.55
Rot. Bonds3

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

(4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone (PubChem CID 146163305) has the molecular formula C23H16BrF3O2S and a molecular weight of 493.34 g/mol. Its IUPAC name is (4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone.

Molecular Properties

Compound Name(4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
PubChem CID146163305
Molecular FormulaC23H16BrF3O2S
Molecular Weight493.34 g/mol
Exact Mass492.00
IUPAC Name(4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone
SMILESO=C(c1ccc(Br)cc1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C23H16BrF3O2S/c24-16-12-10-14(11-13-16)20(28)19-21(29)17-8-4-5-9-18(17)30-22(19,23(25,26)27)15-6-2-1-3-7-15/h1-13,19,21,29H/t19-,21+,22-/m1/s1
InChIKeyVUVPFVIAWFRTMD-BAGYTPMASA-N
XLogP6.55
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.34
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone?
The IUPAC name of (4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone (CID 146163305) is (4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone.
What is the SMILES notation for (4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone?
The canonical SMILES for (4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone is O=C(c1ccc(Br)cc1)[C@@H]1[C@@H](O)c2ccccc2S[C@@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of (4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone?
The InChIKey is VUVPFVIAWFRTMD-BAGYTPMASA-N. The full InChI is InChI=1S/C23H16BrF3O2S/c24-16-12-10-14(11-13-16)20(28)19-21(29)17-8-4-5-9-18(17)30-22(19,23(25,26)27)15-6-2-1-3-7-15/h1-13,19,21,29H/t19-,21+,22-/m1/s1.
What are the key properties of (4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone?
(4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone has a molecular weight of 493.34 g/mol, XLogP of 6.55, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-bromophenyl)-[(2S,3S,4R)-4-hydroxy-2-phenyl-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]methanone is sourced from PubChem (CID 146163305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).