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

C21H12BrFO2S2 — CID 3013128

IUPAC4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccc(Br)cc2)c1Sc1ccc(F)cc1
InChIInChI=1S/C21H12BrFO2S2/c22-13-5-9-15(10-6-13)26-19-17-3-1-2-4-18(17)25-21(24)20(19)27-16-11-7-14(23)8-12-16/h1-12H
InChIKeyNGILEPXUWLYJTI-UHFFFAOYSA-N
MW459.36 g/mol
LogP7.00
Rot. Bonds4

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

4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one (PubChem CID 3013128) has the molecular formula C21H12BrFO2S2 and a molecular weight of 459.36 g/mol. Its IUPAC name is 4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one.

Molecular Properties

Compound Name4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one
PubChem CID3013128
Molecular FormulaC21H12BrFO2S2
Molecular Weight459.36 g/mol
Exact Mass457.94
IUPAC Name4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one
SMILESO=c1oc2ccccc2c(Sc2ccc(Br)cc2)c1Sc1ccc(F)cc1
InChIInChI=1S/C21H12BrFO2S2/c22-13-5-9-15(10-6-13)26-19-17-3-1-2-4-18(17)25-21(24)20(19)27-16-11-7-14(23)8-12-16/h1-12H
InChIKeyNGILEPXUWLYJTI-UHFFFAOYSA-N
XLogP7.00
TPSA30.21 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.36
LogP ≤ 57.00
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-fluorophenyl)sulfanylchromen-2-one?
The IUPAC name of 4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one (CID 3013128) is 4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one.
What is the SMILES notation for 4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one?
The canonical SMILES for 4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one is O=c1oc2ccccc2c(Sc2ccc(Br)cc2)c1Sc1ccc(F)cc1.
What is the InChIKey of 4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one?
The InChIKey is NGILEPXUWLYJTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12BrFO2S2/c22-13-5-9-15(10-6-13)26-19-17-3-1-2-4-18(17)25-21(24)20(19)27-16-11-7-14(23)8-12-16/h1-12H.
What are the key properties of 4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one?
4-(4-bromophenyl)sulfanyl-3-(4-fluorophenyl)sulfanylchromen-2-one has a molecular weight of 459.36 g/mol, XLogP of 7.00, 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-fluorophenyl)sulfanylchromen-2-one is sourced from PubChem (CID 3013128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).