2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile

C12H14Cl2N2S2 — CID 616888

IUPAC2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile
SMILESCC(C)Sc1nc(Cl)c(SC(C)C)c(C#N)c1Cl
InChIInChI=1S/C12H14Cl2N2S2/c1-6(2)17-10-8(5-15)9(13)12(16-11(10)14)18-7(3)4/h6-7H,1-4H3
InChIKeyKFQREVNKMAOYBU-UHFFFAOYSA-N
MW321.30 g/mol
LogP5.26
Rot. Bonds4

About 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile

2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile (PubChem CID 616888) has the molecular formula C12H14Cl2N2S2 and a molecular weight of 321.30 g/mol. Its IUPAC name is 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile
PubChem CID616888
Molecular FormulaC12H14Cl2N2S2
Molecular Weight321.30 g/mol
Exact Mass320.00
IUPAC Name2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile
SMILESCC(C)Sc1nc(Cl)c(SC(C)C)c(C#N)c1Cl
InChIInChI=1S/C12H14Cl2N2S2/c1-6(2)17-10-8(5-15)9(13)12(16-11(10)14)18-7(3)4/h6-7H,1-4H3
InChIKeyKFQREVNKMAOYBU-UHFFFAOYSA-N
XLogP5.26
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500321.30
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile?
The IUPAC name of 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile (CID 616888) is 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile?
The canonical SMILES for 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile is CC(C)Sc1nc(Cl)c(SC(C)C)c(C#N)c1Cl.
What is the InChIKey of 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile?
The InChIKey is KFQREVNKMAOYBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2S2/c1-6(2)17-10-8(5-15)9(13)12(16-11(10)14)18-7(3)4/h6-7H,1-4H3.
What are the key properties of 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile?
2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile has a molecular weight of 321.30 g/mol, XLogP of 5.26, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-dichloro-3,6-bis(propan-2-ylsulfanyl)pyridine-4-carbonitrile is sourced from PubChem (CID 616888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).