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

C26H23BrO2S — CID 56987799

IUPAC3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one
SMILESCC(C)CC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C26H23BrO2S/c1-16(2)15-22(24-25(28)21-5-3-4-6-23(21)30-26(24)29)19-9-7-17(8-10-19)18-11-13-20(27)14-12-18/h3-14,16,22,29H,15H2,1-2H3
InChIKeyHLJSZKJHIQVANI-UHFFFAOYSA-N
MW479.44 g/mol
LogP7.57
Rot. Bonds5

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

3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one (PubChem CID 56987799) has the molecular formula C26H23BrO2S and a molecular weight of 479.44 g/mol. Its IUPAC name is 3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one.

Molecular Properties

Compound Name3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one
PubChem CID56987799
Molecular FormulaC26H23BrO2S
Molecular Weight479.44 g/mol
Exact Mass478.06
IUPAC Name3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one
SMILESCC(C)CC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O
InChIInChI=1S/C26H23BrO2S/c1-16(2)15-22(24-25(28)21-5-3-4-6-23(21)30-26(24)29)19-9-7-17(8-10-19)18-11-13-20(27)14-12-18/h3-14,16,22,29H,15H2,1-2H3
InChIKeyHLJSZKJHIQVANI-UHFFFAOYSA-N
XLogP7.57
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.44
LogP ≤ 57.57
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]-3-methylbutyl]-2-hydroxythiochromen-4-one?
The IUPAC name of 3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one (CID 56987799) is 3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one.
What is the SMILES notation for 3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one?
The canonical SMILES for 3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one is CC(C)CC(c1ccc(-c2ccc(Br)cc2)cc1)c1c(O)sc2ccccc2c1=O.
What is the InChIKey of 3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one?
The InChIKey is HLJSZKJHIQVANI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H23BrO2S/c1-16(2)15-22(24-25(28)21-5-3-4-6-23(21)30-26(24)29)19-9-7-17(8-10-19)18-11-13-20(27)14-12-18/h3-14,16,22,29H,15H2,1-2H3.
What are the key properties of 3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one?
3-[1-[4-(4-bromophenyl)phenyl]-3-methylbutyl]-2-hydroxythiochromen-4-one has a molecular weight of 479.44 g/mol, XLogP of 7.57, 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]-3-methylbutyl]-2-hydroxythiochromen-4-one is sourced from PubChem (CID 56987799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).