3-(4-bromophenyl)sulfanyl-2-phenylquinoline

C21H14BrNS — CID 3722339

IUPAC3-(4-bromophenyl)sulfanyl-2-phenylquinoline
SMILESBrc1ccc(Sc2cc3ccccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H14BrNS/c22-17-10-12-18(13-11-17)24-20-14-16-8-4-5-9-19(16)23-21(20)15-6-2-1-3-7-15/h1-14H
InChIKeyUNXQCSKHKHFZPX-UHFFFAOYSA-N
MW392.32 g/mol
LogP6.82
Rot. Bonds3

About 3-(4-bromophenyl)sulfanyl-2-phenylquinoline

3-(4-bromophenyl)sulfanyl-2-phenylquinoline (PubChem CID 3722339) has the molecular formula C21H14BrNS and a molecular weight of 392.32 g/mol. Its IUPAC name is 3-(4-bromophenyl)sulfanyl-2-phenylquinoline.

Molecular Properties

Compound Name3-(4-bromophenyl)sulfanyl-2-phenylquinoline
PubChem CID3722339
Molecular FormulaC21H14BrNS
Molecular Weight392.32 g/mol
Exact Mass391.00
IUPAC Name3-(4-bromophenyl)sulfanyl-2-phenylquinoline
SMILESBrc1ccc(Sc2cc3ccccc3nc2-c2ccccc2)cc1
InChIInChI=1S/C21H14BrNS/c22-17-10-12-18(13-11-17)24-20-14-16-8-4-5-9-19(16)23-21(20)15-6-2-1-3-7-15/h1-14H
InChIKeyUNXQCSKHKHFZPX-UHFFFAOYSA-N
XLogP6.82
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.32
LogP ≤ 56.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)sulfanyl-2-phenylquinoline?
The IUPAC name of 3-(4-bromophenyl)sulfanyl-2-phenylquinoline (CID 3722339) is 3-(4-bromophenyl)sulfanyl-2-phenylquinoline.
What is the SMILES notation for 3-(4-bromophenyl)sulfanyl-2-phenylquinoline?
The canonical SMILES for 3-(4-bromophenyl)sulfanyl-2-phenylquinoline is Brc1ccc(Sc2cc3ccccc3nc2-c2ccccc2)cc1.
What is the InChIKey of 3-(4-bromophenyl)sulfanyl-2-phenylquinoline?
The InChIKey is UNXQCSKHKHFZPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNS/c22-17-10-12-18(13-11-17)24-20-14-16-8-4-5-9-19(16)23-21(20)15-6-2-1-3-7-15/h1-14H.
What are the key properties of 3-(4-bromophenyl)sulfanyl-2-phenylquinoline?
3-(4-bromophenyl)sulfanyl-2-phenylquinoline has a molecular weight of 392.32 g/mol, XLogP of 6.82, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)sulfanyl-2-phenylquinoline is sourced from PubChem (CID 3722339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).