3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one

C22H15BrOS — CID 2818331

IUPAC3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one
SMILESO=c1c(Cc2ccc(Br)cc2)c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C22H15BrOS/c23-17-12-10-15(11-13-17)14-19-21(24)18-8-4-5-9-20(18)25-22(19)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyNNPRQYWRFHCPQC-UHFFFAOYSA-N
MW407.33 g/mol
LogP6.28
Rot. Bonds3

About 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one

3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one (PubChem CID 2818331) has the molecular formula C22H15BrOS and a molecular weight of 407.33 g/mol. Its IUPAC name is 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one.

Molecular Properties

Compound Name3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one
PubChem CID2818331
Molecular FormulaC22H15BrOS
Molecular Weight407.33 g/mol
Exact Mass406.00
IUPAC Name3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one
SMILESO=c1c(Cc2ccc(Br)cc2)c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C22H15BrOS/c23-17-12-10-15(11-13-17)14-19-21(24)18-8-4-5-9-20(18)25-22(19)16-6-2-1-3-7-16/h1-13H,14H2
InChIKeyNNPRQYWRFHCPQC-UHFFFAOYSA-N
XLogP6.28
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.33
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one?
The IUPAC name of 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one (CID 2818331) is 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one.
What is the SMILES notation for 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one?
The canonical SMILES for 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one is O=c1c(Cc2ccc(Br)cc2)c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one?
The InChIKey is NNPRQYWRFHCPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrOS/c23-17-12-10-15(11-13-17)14-19-21(24)18-8-4-5-9-20(18)25-22(19)16-6-2-1-3-7-16/h1-13H,14H2.
What are the key properties of 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one?
3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one has a molecular weight of 407.33 g/mol, XLogP of 6.28, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-bromophenyl)methyl]-2-phenylthiochromen-4-one is sourced from PubChem (CID 2818331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).