3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one

C17H10Br2O2S — CID 14995738

IUPAC3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one
SMILESO=c1oc(-c2cccc(Br)c2)cc(Sc2ccccc2)c1Br
InChIInChI=1S/C17H10Br2O2S/c18-12-6-4-5-11(9-12)14-10-15(16(19)17(20)21-14)22-13-7-2-1-3-8-13/h1-10H
InChIKeyHPABBJANTOXNBK-UHFFFAOYSA-N
MW438.14 g/mol
LogP5.98
Rot. Bonds3

About 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one

3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one (PubChem CID 14995738) has the molecular formula C17H10Br2O2S and a molecular weight of 438.14 g/mol. Its IUPAC name is 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one.

Molecular Properties

Compound Name3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one
PubChem CID14995738
Molecular FormulaC17H10Br2O2S
Molecular Weight438.14 g/mol
Exact Mass435.88
IUPAC Name3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one
SMILESO=c1oc(-c2cccc(Br)c2)cc(Sc2ccccc2)c1Br
InChIInChI=1S/C17H10Br2O2S/c18-12-6-4-5-11(9-12)14-10-15(16(19)17(20)21-14)22-13-7-2-1-3-8-13/h1-10H
InChIKeyHPABBJANTOXNBK-UHFFFAOYSA-N
XLogP5.98
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.14
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-bromophenyl)-4-methylsulfanylpyran-2-one
CID 14995709
1-bromo-3-phenylbenzene
CID 16449
1-bromo-3-[4-[4-(3-bromophenyl)phenyl]sulfanylphenyl]benzene
CID 68581220
3-hydroxy-6-naphthalen-1-yl-4-phenylsulfanylpyran-2-one
CID 86231779
1-bromo-3-[3-[3-(3-phenylphenyl)phenyl]phenyl]benzene
CID 126764180
4-bromo-3,6-diphenylpyran-2-one
CID 100914705
1-bromo-3-phenylbenzene;ethane
CID 163977967
lithium;1-bromo-3-phenylbenzene;hydride
CID 174710414
5-bromo-3-(4-phenylphenyl)sulfanyl-1H-indole
CID 155411151
1-bromo-3-(3-bromophenyl)-5-phenylbenzene
CID 90126090
1-bromo-3-phenylbenzene;1-iodo-3-phenylbenzene
CID 158985946
1-bromo-3-(3-methylsulfanylphenyl)benzene
CID 15661513

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one?
The IUPAC name of 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one (CID 14995738) is 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one.
What is the SMILES notation for 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one?
The canonical SMILES for 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one is O=c1oc(-c2cccc(Br)c2)cc(Sc2ccccc2)c1Br.
What is the InChIKey of 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one?
The InChIKey is HPABBJANTOXNBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10Br2O2S/c18-12-6-4-5-11(9-12)14-10-15(16(19)17(20)21-14)22-13-7-2-1-3-8-13/h1-10H.
What are the key properties of 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one?
3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one has a molecular weight of 438.14 g/mol, XLogP of 5.98, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-6-(3-bromophenyl)-4-phenylsulfanylpyran-2-one is sourced from PubChem (CID 14995738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).