8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine

C13H15FN2S — CID 83165188

IUPAC8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine
SMILESCCC(C)Sc1c(F)cc(N)c2cccnc12
InChIInChI=1S/C13H15FN2S/c1-3-8(2)17-13-10(14)7-11(15)9-5-4-6-16-12(9)13/h4-8H,3,15H2,1-2H3
InChIKeyJICZCFVIWBNVPL-UHFFFAOYSA-N
MW250.34 g/mol
LogP3.85
Rot. Bonds3

About 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine

8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine (PubChem CID 83165188) has the molecular formula C13H15FN2S and a molecular weight of 250.34 g/mol. Its IUPAC name is 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine.

Molecular Properties

Compound Name8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine
PubChem CID83165188
Molecular FormulaC13H15FN2S
Molecular Weight250.34 g/mol
Exact Mass250.09
IUPAC Name8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine
SMILESCCC(C)Sc1c(F)cc(N)c2cccnc12
InChIInChI=1S/C13H15FN2S/c1-3-8(2)17-13-10(14)7-11(15)9-5-4-6-16-12(9)13/h4-8H,3,15H2,1-2H3
InChIKeyJICZCFVIWBNVPL-UHFFFAOYSA-N
XLogP3.85
TPSA38.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.34
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine?
The IUPAC name of 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine (CID 83165188) is 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine.
What is the SMILES notation for 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine?
The canonical SMILES for 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine is CCC(C)Sc1c(F)cc(N)c2cccnc12.
What is the InChIKey of 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine?
The InChIKey is JICZCFVIWBNVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2S/c1-3-8(2)17-13-10(14)7-11(15)9-5-4-6-16-12(9)13/h4-8H,3,15H2,1-2H3.
What are the key properties of 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine?
8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine has a molecular weight of 250.34 g/mol, XLogP of 3.85, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butan-2-ylsulfanyl-7-fluoroquinolin-5-amine is sourced from PubChem (CID 83165188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).