8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

C15H19ClN2S — CID 619898

IUPAC8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCCc1nc(Cl)c(C#N)c2c1CSC(C)(C)C2
InChIInChI=1S/C15H19ClN2S/c1-4-5-6-13-12-9-19-15(2,3)7-10(12)11(8-17)14(16)18-13/h4-7,9H2,1-3H3
InChIKeyQYLFWFGCNSINJU-UHFFFAOYSA-N
MW294.85 g/mol
LogP4.52
Rot. Bonds3

About 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile

8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (PubChem CID 619898) has the molecular formula C15H19ClN2S and a molecular weight of 294.85 g/mol. Its IUPAC name is 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.

Molecular Properties

Compound Name8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
PubChem CID619898
Molecular FormulaC15H19ClN2S
Molecular Weight294.85 g/mol
Exact Mass294.10
IUPAC Name8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile
SMILESCCCCc1nc(Cl)c(C#N)c2c1CSC(C)(C)C2
InChIInChI=1S/C15H19ClN2S/c1-4-5-6-13-12-9-19-15(2,3)7-10(12)11(8-17)14(16)18-13/h4-7,9H2,1-3H3
InChIKeyQYLFWFGCNSINJU-UHFFFAOYSA-N
XLogP4.52
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.85
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The IUPAC name of 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile (CID 619898) is 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile.
What is the SMILES notation for 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The canonical SMILES for 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is CCCCc1nc(Cl)c(C#N)c2c1CSC(C)(C)C2.
What is the InChIKey of 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
The InChIKey is QYLFWFGCNSINJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2S/c1-4-5-6-13-12-9-19-15(2,3)7-10(12)11(8-17)14(16)18-13/h4-7,9H2,1-3H3.
What are the key properties of 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile?
8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile has a molecular weight of 294.85 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-butyl-6-chloro-3,3-dimethyl-1,4-dihydrothiopyrano[3,4-c]pyridine-5-carbonitrile is sourced from PubChem (CID 619898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).