6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile

C12H15FN3S+ — CID 140650576

IUPAC6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(SCC2(F)CC[NH2+]CC2)nc1
InChIInChI=1S/C12H14FN3S/c13-12(3-5-15-6-4-12)9-17-11-2-1-10(7-14)8-16-11/h1-2,8,15H,3-6,9H2/p+1
InChIKeySOAOCTYXUMRLOS-UHFFFAOYSA-O
MW252.34 g/mol
LogP1.11
Rot. Bonds3

About 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile

6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 140650576) has the molecular formula C12H15FN3S+ and a molecular weight of 252.34 g/mol. Its IUPAC name is 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID140650576
Molecular FormulaC12H15FN3S+
Molecular Weight252.34 g/mol
Exact Mass252.10
IUPAC Name6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile
SMILESN#Cc1ccc(SCC2(F)CC[NH2+]CC2)nc1
InChIInChI=1S/C12H14FN3S/c13-12(3-5-15-6-4-12)9-17-11-2-1-10(7-14)8-16-11/h1-2,8,15H,3-6,9H2/p+1
InChIKeySOAOCTYXUMRLOS-UHFFFAOYSA-O
XLogP1.11
TPSA53.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.34
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile (CID 140650576) is 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile is N#Cc1ccc(SCC2(F)CC[NH2+]CC2)nc1.
What is the InChIKey of 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is SOAOCTYXUMRLOS-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H14FN3S/c13-12(3-5-15-6-4-12)9-17-11-2-1-10(7-14)8-16-11/h1-2,8,15H,3-6,9H2/p+1.
What are the key properties of 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile?
6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 252.34 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoropiperidin-1-ium-4-yl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 140650576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).