2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile

C20H12ClN3S — CID 87084371

IUPAC2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(Cl)nc(SCc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C20H12ClN3S/c21-19-16(11-22)18(15-9-5-2-6-10-15)17(12-23)20(24-19)25-13-14-7-3-1-4-8-14/h1-10H,13H2
InChIKeyPTHGIYNAYGZSRX-UHFFFAOYSA-N
MW361.86 g/mol
LogP5.44
Rot. Bonds4

About 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile

2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile (PubChem CID 87084371) has the molecular formula C20H12ClN3S and a molecular weight of 361.86 g/mol. Its IUPAC name is 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile.

Molecular Properties

Compound Name2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
PubChem CID87084371
Molecular FormulaC20H12ClN3S
Molecular Weight361.86 g/mol
Exact Mass361.04
IUPAC Name2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile
SMILESN#Cc1c(Cl)nc(SCc2ccccc2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C20H12ClN3S/c21-19-16(11-22)18(15-9-5-2-6-10-15)17(12-23)20(24-19)25-13-14-7-3-1-4-8-14/h1-10H,13H2
InChIKeyPTHGIYNAYGZSRX-UHFFFAOYSA-N
XLogP5.44
TPSA60.47 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.86
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-Amino-4-(2-chlorophenyl)-6-(ethylthio)pyridine-3,5-dicarbonitrile
CID 659287
4,6-Diphenyl-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
CID 1725159
[4-(4-Chloro-phenyl)-3-cyano-6-phenyl-pyridin-2-ylsulfanyl]-acetic acid
CID 1117435
2-(Ethylsulfanyl)-4,6-diphenylnicotinonitrile
CID 1731287
5-(4-Chlorophenyl)-6-(2,4-dichlorophenyl)-2-(4-fluorophenylthio)nicotinonitrile
CID 10311095
2-(4-Chloro-benzylsulfanyl)-5,6,7,8-tetrahydro-quinoline-3-carbonitrile
CID 697581
6-Methyl-5-phenyl-2-(phenylthio)-3-pyridinecarbonitrile
CID 1476369
5-(4-Chlorophenyl)-2-(phenylsulfanyl)nicotinonitrile
CID 1479153
2-[(3-chlorobenzyl)sulfanyl]-6,7,8,9-tetrahydro-5H-cyclohepta[b]pyridine-3-carbonitrile
CID 1773874
2-[(4-Chlorophenyl)sulfanyl]-5-phenylnicotinonitrile
CID 3738180
2-Amino-4-(2-chlorophenyl)-6-[(4-chlorophenyl)thio]pyridine-3,5-dicarbonitrile
CID 2818993
2-[(2-Chlorobenzyl)sulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 755835

Frequently Asked Questions

What is the IUPAC name of 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile?
The IUPAC name of 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile (CID 87084371) is 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile.
What is the SMILES notation for 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile?
The canonical SMILES for 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile is N#Cc1c(Cl)nc(SCc2ccccc2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile?
The InChIKey is PTHGIYNAYGZSRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12ClN3S/c21-19-16(11-22)18(15-9-5-2-6-10-15)17(12-23)20(24-19)25-13-14-7-3-1-4-8-14/h1-10H,13H2.
What are the key properties of 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile?
2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile has a molecular weight of 361.86 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzylsulfanyl-6-chloro-4-phenylpyridine-3,5-dicarbonitrile is sourced from PubChem (CID 87084371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).