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

C10H11ClN2S — CID 66136310

IUPAC2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile
SMILESCC(CCCl)Sc1cc(C#N)ccn1
InChIInChI=1S/C10H11ClN2S/c1-8(2-4-11)14-10-6-9(7-12)3-5-13-10/h3,5-6,8H,2,4H2,1H3
InChIKeyVKTCHSGFNQVFPK-UHFFFAOYSA-N
MW226.73 g/mol
LogP3.06
Rot. Bonds4

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

2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile (PubChem CID 66136310) has the molecular formula C10H11ClN2S and a molecular weight of 226.73 g/mol. Its IUPAC name is 2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile
PubChem CID66136310
Molecular FormulaC10H11ClN2S
Molecular Weight226.73 g/mol
Exact Mass226.03
IUPAC Name2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile
SMILESCC(CCCl)Sc1cc(C#N)ccn1
InChIInChI=1S/C10H11ClN2S/c1-8(2-4-11)14-10-6-9(7-12)3-5-13-10/h3,5-6,8H,2,4H2,1H3
InChIKeyVKTCHSGFNQVFPK-UHFFFAOYSA-N
XLogP3.06
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.73
LogP ≤ 53.06
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)pyridine-4-carbonitrile?
The IUPAC name of 2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile (CID 66136310) is 2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile?
The canonical SMILES for 2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile is CC(CCCl)Sc1cc(C#N)ccn1.
What is the InChIKey of 2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile?
The InChIKey is VKTCHSGFNQVFPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11ClN2S/c1-8(2-4-11)14-10-6-9(7-12)3-5-13-10/h3,5-6,8H,2,4H2,1H3.
What are the key properties of 2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile?
2-(4-chlorobutan-2-ylsulfanyl)pyridine-4-carbonitrile has a molecular weight of 226.73 g/mol, XLogP of 3.06, 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)pyridine-4-carbonitrile is sourced from PubChem (CID 66136310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).