4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile

C15H9ClN2S — CID 167887684

IUPAC4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1SCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C15H9ClN2S/c16-14-5-3-12(4-6-14)2-1-9-19-15-7-8-18-11-13(15)10-17/h3-8,11H,9H2
InChIKeyLFCSAMOGEVRVHM-UHFFFAOYSA-N
MW284.77 g/mol
LogP3.75
Rot. Bonds2

About 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile

4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile (PubChem CID 167887684) has the molecular formula C15H9ClN2S and a molecular weight of 284.77 g/mol. Its IUPAC name is 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile
PubChem CID167887684
Molecular FormulaC15H9ClN2S
Molecular Weight284.77 g/mol
Exact Mass284.02
IUPAC Name4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1cnccc1SCC#Cc1ccc(Cl)cc1
InChIInChI=1S/C15H9ClN2S/c16-14-5-3-12(4-6-14)2-1-9-19-15-7-8-18-11-13(15)10-17/h3-8,11H,9H2
InChIKeyLFCSAMOGEVRVHM-UHFFFAOYSA-N
XLogP3.75
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.77
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile (CID 167887684) is 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile is N#Cc1cnccc1SCC#Cc1ccc(Cl)cc1.
What is the InChIKey of 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is LFCSAMOGEVRVHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H9ClN2S/c16-14-5-3-12(4-6-14)2-1-9-19-15-7-8-18-11-13(15)10-17/h3-8,11H,9H2.
What are the key properties of 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile?
4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 284.77 g/mol, XLogP of 3.75, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-chlorophenyl)prop-2-ynylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 167887684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).