4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one

C22H15BrO2S2 — CID 58763444

IUPAC4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2c(Sc3ccc(Br)cc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C22H15BrO2S2/c1-14-6-10-16(11-7-14)27-21-20(26-17-12-8-15(23)9-13-17)18-4-2-3-5-19(18)25-22(21)24/h2-13H,1H3
InChIKeyANRFUCGJODRWHT-UHFFFAOYSA-N
MW455.40 g/mol
LogP7.17
Rot. Bonds4

About 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one

4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one (PubChem CID 58763444) has the molecular formula C22H15BrO2S2 and a molecular weight of 455.40 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one
PubChem CID58763444
Molecular FormulaC22H15BrO2S2
Molecular Weight455.40 g/mol
Exact Mass453.97
IUPAC Name4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one
SMILESCc1ccc(Sc2c(Sc3ccc(Br)cc3)c3ccccc3oc2=O)cc1
InChIInChI=1S/C22H15BrO2S2/c1-14-6-10-16(11-7-14)27-21-20(26-17-12-8-15(23)9-13-17)18-4-2-3-5-19(18)25-22(21)24/h2-13H,1H3
InChIKeyANRFUCGJODRWHT-UHFFFAOYSA-N
XLogP7.17
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.40
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one (CID 58763444) is 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one is Cc1ccc(Sc2c(Sc3ccc(Br)cc3)c3ccccc3oc2=O)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one?
The InChIKey is ANRFUCGJODRWHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15BrO2S2/c1-14-6-10-16(11-7-14)27-21-20(26-17-12-8-15(23)9-13-17)18-4-2-3-5-19(18)25-22(21)24/h2-13H,1H3.
What are the key properties of 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one?
4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one has a molecular weight of 455.40 g/mol, XLogP of 7.17, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromophenyl)sulfanyl-3-(4-methylphenyl)sulfanylchromen-2-one is sourced from PubChem (CID 58763444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).