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

C24H18F4O3S — CID 146163300

IUPAC[(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccc(F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C24H18F4O3S/c1-31-17-12-6-14(7-13-17)21(29)20-22(30)18-4-2-3-5-19(18)32-23(20,24(26,27)28)15-8-10-16(25)11-9-15/h2-13,20,22,30H,1H3/t20-,22+,23-/m1/s1
InChIKeyMLNXXPXHBWBYIN-AKIFATBCSA-N
MW462.46 g/mol
LogP5.93
Rot. Bonds4

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

[(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (PubChem CID 146163300) has the molecular formula C24H18F4O3S and a molecular weight of 462.46 g/mol. Its IUPAC name is [(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name[(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
PubChem CID146163300
Molecular FormulaC24H18F4O3S
Molecular Weight462.46 g/mol
Exact Mass462.09
IUPAC Name[(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone
SMILESCOc1ccc(C(=O)[C@@H]2[C@@H](O)c3ccccc3S[C@@]2(c2ccc(F)cc2)C(F)(F)F)cc1
InChIInChI=1S/C24H18F4O3S/c1-31-17-12-6-14(7-13-17)21(29)20-22(30)18-4-2-3-5-19(18)32-23(20,24(26,27)28)15-8-10-16(25)11-9-15/h2-13,20,22,30H,1H3/t20-,22+,23-/m1/s1
InChIKeyMLNXXPXHBWBYIN-AKIFATBCSA-N
XLogP5.93
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.46
LogP ≤ 55.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The IUPAC name of [(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone (CID 146163300) is [(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone.
What is the SMILES notation for [(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The canonical SMILES for [(2S,3S,4R)-2-(4-fluorophenyl)-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(c2ccc(F)cc2)C(F)(F)F)cc1.
What is the InChIKey of [(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
The InChIKey is MLNXXPXHBWBYIN-AKIFATBCSA-N. The full InChI is InChI=1S/C24H18F4O3S/c1-31-17-12-6-14(7-13-17)21(29)20-22(30)18-4-2-3-5-19(18)32-23(20,24(26,27)28)15-8-10-16(25)11-9-15/h2-13,20,22,30H,1H3/t20-,22+,23-/m1/s1.
What are the key properties of [(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone?
[(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone has a molecular weight of 462.46 g/mol, XLogP of 5.93, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S,3S,4R)-2-(4-fluorophenyl)-4-hydroxy-2-(trifluoromethyl)-3,4-dihydrothiochromen-3-yl]-(4-methoxyphenyl)methanone is sourced from PubChem (CID 146163300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).