2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile

C18H12ClN3S — CID 845692

IUPAC2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)nc1SCc1ccc(Cl)nc1
InChIInChI=1S/C18H12ClN3S/c19-17-9-6-13(11-21-17)12-23-18-15(10-20)7-8-16(22-18)14-4-2-1-3-5-14/h1-9,11H,12H2
InChIKeyZFUDDNCAUFLUSN-UHFFFAOYSA-N
MW337.84 g/mol
LogP4.96
Rot. Bonds4

About 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile

2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile (PubChem CID 845692) has the molecular formula C18H12ClN3S and a molecular weight of 337.84 g/mol. Its IUPAC name is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
PubChem CID845692
Molecular FormulaC18H12ClN3S
Molecular Weight337.84 g/mol
Exact Mass337.04
IUPAC Name2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile
SMILESN#Cc1ccc(-c2ccccc2)nc1SCc1ccc(Cl)nc1
InChIInChI=1S/C18H12ClN3S/c19-17-9-6-13(11-21-17)12-23-18-15(10-20)7-8-16(22-18)14-4-2-1-3-5-14/h1-9,11H,12H2
InChIKeyZFUDDNCAUFLUSN-UHFFFAOYSA-N
XLogP4.96
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.84
LogP ≤ 54.96
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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Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
The IUPAC name of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile (CID 845692) is 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile is N#Cc1ccc(-c2ccccc2)nc1SCc1ccc(Cl)nc1.
What is the InChIKey of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
The InChIKey is ZFUDDNCAUFLUSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12ClN3S/c19-17-9-6-13(11-21-17)12-23-18-15(10-20)7-8-16(22-18)14-4-2-1-3-5-14/h1-9,11H,12H2.
What are the key properties of 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile?
2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile has a molecular weight of 337.84 g/mol, XLogP of 4.96, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-3-pyridinyl)methylsulfanyl]-6-phenylpyridine-3-carbonitrile is sourced from PubChem (CID 845692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).