1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone

C23H19BrOS — CID 135021208

IUPAC1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H](c2ccccc2)c2ccccc2S1)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrOS/c24-18-12-10-17(11-13-18)22(25)15-19-14-21(16-6-2-1-3-7-16)20-8-4-5-9-23(20)26-19/h1-13,19,21H,14-15H2/t19-,21+/m0/s1
InChIKeyXWFUNRKHOKFXFE-PZJWPPBQSA-N
MW423.38 g/mol
LogP6.72
Rot. Bonds4

About 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone

1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone (PubChem CID 135021208) has the molecular formula C23H19BrOS and a molecular weight of 423.38 g/mol. Its IUPAC name is 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone.

Molecular Properties

Compound Name1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone
PubChem CID135021208
Molecular FormulaC23H19BrOS
Molecular Weight423.38 g/mol
Exact Mass422.03
IUPAC Name1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone
SMILESO=C(C[C@@H]1C[C@H](c2ccccc2)c2ccccc2S1)c1ccc(Br)cc1
InChIInChI=1S/C23H19BrOS/c24-18-12-10-17(11-13-18)22(25)15-19-14-21(16-6-2-1-3-7-16)20-8-4-5-9-23(20)26-19/h1-13,19,21H,14-15H2/t19-,21+/m0/s1
InChIKeyXWFUNRKHOKFXFE-PZJWPPBQSA-N
XLogP6.72
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.38
LogP ≤ 56.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone?
The IUPAC name of 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone (CID 135021208) is 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone.
What is the SMILES notation for 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone?
The canonical SMILES for 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone is O=C(C[C@@H]1C[C@H](c2ccccc2)c2ccccc2S1)c1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone?
The InChIKey is XWFUNRKHOKFXFE-PZJWPPBQSA-N. The full InChI is InChI=1S/C23H19BrOS/c24-18-12-10-17(11-13-18)22(25)15-19-14-21(16-6-2-1-3-7-16)20-8-4-5-9-23(20)26-19/h1-13,19,21H,14-15H2/t19-,21+/m0/s1.
What are the key properties of 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone?
1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone has a molecular weight of 423.38 g/mol, XLogP of 6.72, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-2-[(2S,4R)-4-phenyl-3,4-dihydro-2H-thiochromen-2-yl]ethanone is sourced from PubChem (CID 135021208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).