2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile

C14H13ClN2S — CID 66138989

IUPAC2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile
SMILESCC(CCCl)Sc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C14H13ClN2S/c1-10(6-7-15)18-14-8-11(9-16)12-4-2-3-5-13(12)17-14/h2-5,8,10H,6-7H2,1H3
InChIKeyKVHLFRBEYYVRJL-UHFFFAOYSA-N
MW276.79 g/mol
LogP4.22
Rot. Bonds4

About 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile

2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile (PubChem CID 66138989) has the molecular formula C14H13ClN2S and a molecular weight of 276.79 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile
PubChem CID66138989
Molecular FormulaC14H13ClN2S
Molecular Weight276.79 g/mol
Exact Mass276.05
IUPAC Name2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile
SMILESCC(CCCl)Sc1cc(C#N)c2ccccc2n1
InChIInChI=1S/C14H13ClN2S/c1-10(6-7-15)18-14-8-11(9-16)12-4-2-3-5-13(12)17-14/h2-5,8,10H,6-7H2,1H3
InChIKeyKVHLFRBEYYVRJL-UHFFFAOYSA-N
XLogP4.22
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.79
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile (CID 66138989) is 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile is CC(CCCl)Sc1cc(C#N)c2ccccc2n1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile?
The InChIKey is KVHLFRBEYYVRJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2S/c1-10(6-7-15)18-14-8-11(9-16)12-4-2-3-5-13(12)17-14/h2-5,8,10H,6-7H2,1H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile?
2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile has a molecular weight of 276.79 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorobutan-2-ylsulfanyl)quinoline-4-carbonitrile is sourced from PubChem (CID 66138989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).