3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one

C21H12Br2OS — CID 139044345

IUPAC3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one
SMILESO=c1c(-c2cc(Br)cc(Br)c2)c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C21H12Br2OS/c22-15-10-14(11-16(23)12-15)19-20(24)17-8-4-5-9-18(17)25-21(19)13-6-2-1-3-7-13/h1-12H
InChIKeyWFZIWCGIROCGAO-UHFFFAOYSA-N
MW472.20 g/mol
LogP7.12
Rot. Bonds2

About 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one

3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one (PubChem CID 139044345) has the molecular formula C21H12Br2OS and a molecular weight of 472.20 g/mol. Its IUPAC name is 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one.

Molecular Properties

Compound Name3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one
PubChem CID139044345
Molecular FormulaC21H12Br2OS
Molecular Weight472.20 g/mol
Exact Mass469.90
IUPAC Name3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one
SMILESO=c1c(-c2cc(Br)cc(Br)c2)c(-c2ccccc2)sc2ccccc12
InChIInChI=1S/C21H12Br2OS/c22-15-10-14(11-16(23)12-15)19-20(24)17-8-4-5-9-18(17)25-21(19)13-6-2-1-3-7-13/h1-12H
InChIKeyWFZIWCGIROCGAO-UHFFFAOYSA-N
XLogP7.12
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.20
LogP ≤ 57.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(E)-1,3-bis(4-bromophenyl)-2-(2-bromophenyl)sulfanylprop-2-en-1-one
CID 24960742
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(2,4-difluorophenyl)prop-2-en-1-one
CID 24960744
(E)-1,3-bis(4-bromophenyl)-2-(4-bromophenyl)sulfanylprop-2-en-1-one
CID 24961111
(E)-1-(4-bromophenyl)-2-(4-bromophenylthio)-3-(4-Iodophenyl)-prop-2-en-1-one
CID 24961475
(E)-1-(4-bromophenyl)-2-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)prop-2-en-1-one
CID 24962558
3-bromo-9H-thioxanthen-9-one
CID 15593708
3-[(4-Bromophenyl)methyl]thiochromen-4-one
CID 2802781
2-Bromo-10-thiaxanthenone
CID 318101
(E)-1-(3-bromophenyl)-3-(4-methylsulfanylphenyl)prop-2-en-1-one
CID 5379144
2,3-Bis[(4-bromophenyl)sulfanyl]naphthalene-1,4-dione
CID 15959328
(3-Bromophenyl)-(2-phenyl-1-benzothiophen-3-yl)methanone
CID 178320758
1-[5-Bromo-2-(tert-butylsulfanyl)phenyl]ethan-1-one
CID 82972459

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one?
The IUPAC name of 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one (CID 139044345) is 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one.
What is the SMILES notation for 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one?
The canonical SMILES for 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one is O=c1c(-c2cc(Br)cc(Br)c2)c(-c2ccccc2)sc2ccccc12.
What is the InChIKey of 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one?
The InChIKey is WFZIWCGIROCGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12Br2OS/c22-15-10-14(11-16(23)12-15)19-20(24)17-8-4-5-9-18(17)25-21(19)13-6-2-1-3-7-13/h1-12H.
What are the key properties of 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one?
3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one has a molecular weight of 472.20 g/mol, XLogP of 7.12, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dibromophenyl)-2-phenylthiochromen-4-one is sourced from PubChem (CID 139044345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).