3-bromo-2-methylsulfanyl-4-phenylquinoline

C16H12BrNS — CID 139041830

IUPAC3-bromo-2-methylsulfanyl-4-phenylquinoline
SMILESCSc1nc2ccccc2c(-c2ccccc2)c1Br
InChIInChI=1S/C16H12BrNS/c1-19-16-15(17)14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)18-16/h2-10H,1H3
InChIKeyGINWRQYUWSCEDZ-UHFFFAOYSA-N
MW330.25 g/mol
LogP5.39
Rot. Bonds2

About 3-bromo-2-methylsulfanyl-4-phenylquinoline

3-bromo-2-methylsulfanyl-4-phenylquinoline (PubChem CID 139041830) has the molecular formula C16H12BrNS and a molecular weight of 330.25 g/mol. Its IUPAC name is 3-bromo-2-methylsulfanyl-4-phenylquinoline.

Molecular Properties

Compound Name3-bromo-2-methylsulfanyl-4-phenylquinoline
PubChem CID139041830
Molecular FormulaC16H12BrNS
Molecular Weight330.25 g/mol
Exact Mass328.99
IUPAC Name3-bromo-2-methylsulfanyl-4-phenylquinoline
SMILESCSc1nc2ccccc2c(-c2ccccc2)c1Br
InChIInChI=1S/C16H12BrNS/c1-19-16-15(17)14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)18-16/h2-10H,1H3
InChIKeyGINWRQYUWSCEDZ-UHFFFAOYSA-N
XLogP5.39
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500330.25
LogP ≤ 55.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-methylsulfanyl-4-phenylquinoline?
The IUPAC name of 3-bromo-2-methylsulfanyl-4-phenylquinoline (CID 139041830) is 3-bromo-2-methylsulfanyl-4-phenylquinoline.
What is the SMILES notation for 3-bromo-2-methylsulfanyl-4-phenylquinoline?
The canonical SMILES for 3-bromo-2-methylsulfanyl-4-phenylquinoline is CSc1nc2ccccc2c(-c2ccccc2)c1Br.
What is the InChIKey of 3-bromo-2-methylsulfanyl-4-phenylquinoline?
The InChIKey is GINWRQYUWSCEDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12BrNS/c1-19-16-15(17)14(11-7-3-2-4-8-11)12-9-5-6-10-13(12)18-16/h2-10H,1H3.
What are the key properties of 3-bromo-2-methylsulfanyl-4-phenylquinoline?
3-bromo-2-methylsulfanyl-4-phenylquinoline has a molecular weight of 330.25 g/mol, XLogP of 5.39, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-methylsulfanyl-4-phenylquinoline is sourced from PubChem (CID 139041830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).