4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

C31H18Br2O4S2 — CID 20633781

IUPAC4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccc(Br)cc2)c1Cc1c(Sc2ccccc2Br)c2ccccc2oc1=O
InChIInChI=1S/C31H18Br2O4S2/c32-18-13-15-19(16-14-18)38-28-20-7-1-4-10-25(20)36-30(34)22(28)17-23-29(39-27-12-6-3-9-24(27)33)21-8-2-5-11-26(21)37-31(23)35/h1-16H,17H2
InChIKeyNAIFMMDAPIGXCM-UHFFFAOYSA-N
MW678.42 g/mol
LogP9.32
Rot. Bonds6

About 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one

4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (PubChem CID 20633781) has the molecular formula C31H18Br2O4S2 and a molecular weight of 678.42 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
PubChem CID20633781
Molecular FormulaC31H18Br2O4S2
Molecular Weight678.42 g/mol
Exact Mass675.90
IUPAC Name4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccc(Br)cc2)c1Cc1c(Sc2ccccc2Br)c2ccccc2oc1=O
InChIInChI=1S/C31H18Br2O4S2/c32-18-13-15-19(16-14-18)38-28-20-7-1-4-10-25(20)36-30(34)22(28)17-23-29(39-27-12-6-3-9-24(27)33)21-8-2-5-11-26(21)37-31(23)35/h1-16H,17H2
InChIKeyNAIFMMDAPIGXCM-UHFFFAOYSA-N
XLogP9.32
TPSA60.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.42
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Related Compounds

4-(4-Bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanyl-chromen-2-one
CID 3013128
3-[[4-[(3E,5E)-5,7-difluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2,4-difluorophenyl)sulfanylchromen-2-one
CID 10371504
3-[[4-[(3E,5E)-5-fluorohepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(2-fluorophenyl)sulfanylchromen-2-one
CID 11757790
4-(2,5-Dimethylphenyl)sulfanyl-3-[[4-(2,5-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 11203966
4-(4-Bromophenyl)sulfanyl-3-[[4-(3,4-dimethylphenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one
CID 20633774
4-(4-Bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one
CID 58763444
S-(6-bromo-2-oxochromen-3-yl) 6-bromo-2-oxothiochromene-3-carbothioate
CID 87656547
4-(2-Bromophenyl)sulfanylchromen-2-one
CID 141753706
[2-[1-(2-bromophenyl)sulfanyl-4-[4-(4-bromophenyl)sulfanyl-2-oxo-5H-1-benzoxepin-3-yl]-3-methylbut-2-enyl]phenyl] formate
CID 142831672
4-(4-bromophenyl)sulfanyl-3-[[4-[(2E,4Z)-4,5-dimethylhepta-2,4,6-trien-2-yl]sulfanyl-5-methyl-2-oxo-6-[(1Z,3Z)-penta-1,3-dienyl]pyran-3-yl]methyl]chromen-2-one
CID 142831685
4-[(2Z,4Z)-2-(bromomethyl)hepta-2,4,6-trienyl]sulfanyl-3-[[1-(4-bromophenyl)sulfanyl-3-oxo-4H-naphthalen-2-yl]methyl]chromen-2-one
CID 143080756
3-[[4-[(3E,5Z)-7-methoxyhepta-1,3,5-trien-4-yl]sulfanyl-2-oxochromen-3-yl]methyl]-4-(4-methoxyphenyl)sulfanylchromen-2-one
CID 10077253

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one (CID 20633781) is 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is O=c1oc2ccccc2c(Sc2ccc(Br)cc2)c1Cc1c(Sc2ccccc2Br)c2ccccc2oc1=O.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
The InChIKey is NAIFMMDAPIGXCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H18Br2O4S2/c32-18-13-15-19(16-14-18)38-28-20-7-1-4-10-25(20)36-30(34)22(28)17-23-29(39-27-12-6-3-9-24(27)33)21-8-2-5-11-26(21)37-31(23)35/h1-16H,17H2.
What are the key properties of 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one?
4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one has a molecular weight of 678.42 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-3-[[4-(2-bromophenyl)sulfanyl-2-oxochromen-3-yl]methyl]chromen-2-one is sourced from PubChem (CID 20633781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).