2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile

C16H15N3S — CID 25058119

IUPAC2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESN#Cc1c(N2CCCC2)ccnc1Sc1ccccc1
InChIInChI=1S/C16H15N3S/c17-12-14-15(19-10-4-5-11-19)8-9-18-16(14)20-13-6-2-1-3-7-13/h1-3,6-9H,4-5,10-11H2
InChIKeyHOSMSRLCLKRWRN-UHFFFAOYSA-N
MW281.38 g/mol
LogP3.70
Rot. Bonds3

About 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile

2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile (PubChem CID 25058119) has the molecular formula C16H15N3S and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile
PubChem CID25058119
Molecular FormulaC16H15N3S
Molecular Weight281.38 g/mol
Exact Mass281.10
IUPAC Name2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile
SMILESN#Cc1c(N2CCCC2)ccnc1Sc1ccccc1
InChIInChI=1S/C16H15N3S/c17-12-14-15(19-10-4-5-11-19)8-9-18-16(14)20-13-6-2-1-3-7-13/h1-3,6-9H,4-5,10-11H2
InChIKeyHOSMSRLCLKRWRN-UHFFFAOYSA-N
XLogP3.70
TPSA39.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 53.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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3-amino-2-phenylsulfanylpyridine-4-carbonitrile
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4-phenyl-2-pyridin-2-yl-6-pyrrolidin-1-ylbenzonitrile
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2-(4-chlorophenyl)sulfanyl-4-methoxypyridine-3-carbonitrile
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3-methyl-7-pyrrolidin-1-ylimidazo[4,5-b]pyridine-2-carbonitrile
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2-benzylsulfanyl-4-methylpyridine-3-carbonitrile
CID 5213146
2,6-bis(phenylsulfanyl)benzonitrile
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2-amino-6-pyrrolidin-1-ylbenzonitrile;sulfamide
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2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
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Frequently Asked Questions

What is the IUPAC name of 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile?
The IUPAC name of 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile (CID 25058119) is 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile.
What is the SMILES notation for 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile?
The canonical SMILES for 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile is N#Cc1c(N2CCCC2)ccnc1Sc1ccccc1.
What is the InChIKey of 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile?
The InChIKey is HOSMSRLCLKRWRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3S/c17-12-14-15(19-10-4-5-11-19)8-9-18-16(14)20-13-6-2-1-3-7-13/h1-3,6-9H,4-5,10-11H2.
What are the key properties of 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile?
2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile has a molecular weight of 281.38 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylsulfanyl-4-pyrrolidin-1-ylpyridine-3-carbonitrile is sourced from PubChem (CID 25058119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).