3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one

C25H21BrO2S — CID 57302386

IUPAC3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one
SMILESCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C25H21BrO2S/c1-2-5-20(23-24(27)21-6-3-4-7-22(21)29-25(23)28)18-10-8-16(9-11-18)17-12-14-19(26)15-13-17/h3-4,6-15,20,28H,2,5H2,1H3
InChIKeyXISNYXRPCCGZMN-UHFFFAOYSA-N
MW465.41 g/mol
LogP7.33
Rot. Bonds5

About 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one

3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one (PubChem CID 57302386) has the molecular formula C25H21BrO2S and a molecular weight of 465.41 g/mol. Its IUPAC name is 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one.

Molecular Properties

Compound Name3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one
PubChem CID57302386
Molecular FormulaC25H21BrO2S
Molecular Weight465.41 g/mol
Exact Mass464.04
IUPAC Name3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one
SMILESCCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C25H21BrO2S/c1-2-5-20(23-24(27)21-6-3-4-7-22(21)29-25(23)28)18-10-8-16(9-11-18)17-12-14-19(26)15-13-17/h3-4,6-15,20,28H,2,5H2,1H3
InChIKeyXISNYXRPCCGZMN-UHFFFAOYSA-N
XLogP7.33
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.41
LogP ≤ 57.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one?
The IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one (CID 57302386) is 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one.
What is the SMILES notation for 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one?
The canonical SMILES for 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one is CCCC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O.
What is the InChIKey of 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one?
The InChIKey is XISNYXRPCCGZMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21BrO2S/c1-2-5-20(23-24(27)21-6-3-4-7-22(21)29-25(23)28)18-10-8-16(9-11-18)17-12-14-19(26)15-13-17/h3-4,6-15,20,28H,2,5H2,1H3.
What are the key properties of 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one?
3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one has a molecular weight of 465.41 g/mol, XLogP of 7.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-bromophenyl)phenyl]butyl]-2-hydroxythiochromen-4-one is sourced from PubChem (CID 57302386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).