5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

C15H12ClN3O2S — CID 671457

IUPAC5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C15H12ClN3O2S/c1-9-13(7-17)15(18-10(2)14(9)16)22-8-11-3-5-12(6-4-11)19(20)21/h3-6H,8H2,1-2H3
InChIKeyAULIHCRATDVDIK-UHFFFAOYSA-N
MW333.80 g/mol
LogP4.42
Rot. Bonds4

About 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile

5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (PubChem CID 671457) has the molecular formula C15H12ClN3O2S and a molecular weight of 333.80 g/mol. Its IUPAC name is 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.

Molecular Properties

Compound Name5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
PubChem CID671457
Molecular FormulaC15H12ClN3O2S
Molecular Weight333.80 g/mol
Exact Mass333.03
IUPAC Name5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
SMILESCc1nc(SCc2ccc([N+](=O)[O-])cc2)c(C#N)c(C)c1Cl
InChIInChI=1S/C15H12ClN3O2S/c1-9-13(7-17)15(18-10(2)14(9)16)22-8-11-3-5-12(6-4-11)19(20)21/h3-6H,8H2,1-2H3
InChIKeyAULIHCRATDVDIK-UHFFFAOYSA-N
XLogP4.42
TPSA79.82 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.80
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4,6-Dimethyl-2-[(4-nitrobenzyl)thio]nicotinonitrile
CID 736358
2-[(4-Chlorophenyl)thio]-4,6-dimethyl-5-nitronicotinonitrile
CID 2726042
2-({2-[(4-Chlorobenzyl)sulfonyl]ethyl}thio)-4,6-dimethylnicotinonitrile
CID 1160042
2-({[(4-Chlorobenzyl)sulfinyl]methyl}thio)-4,6-dimethylnicotinonitrile
CID 3245806
2-[(2-Chlorobenzyl)sulfanyl]-4,5,6-trimethylpyridine-3-carbonitrile
CID 755835
6-Methyl-2-(2-nitro-benzylsulfanyl)-nicotinonitrile
CID 803826
4,6-Dimethyl-2-[(2-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile
CID 803824
4,6-Dimethyl-5-nitro-2-(phenylthio)nicotinonitrile
CID 2726170
2-[(2-Fluoro-6-nitrobenzyl)thio]-4,6-dimethylnicotinonitrile
CID 2792223
2-[(2-Chlorobenzyl)sulfanyl]-4,6-dimethylnicotinonitrile
CID 691476
Nicotinonitrile, 5-chloro-2-(4-chlorobenzylsulfanyl)-4,6-dimethyl-
CID 714283
2-(Benzylsulfanyl)-5-chloro-4,6-dimethylpyridine-3-carbonitrile
CID 561451

Frequently Asked Questions

What is the IUPAC name of 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The IUPAC name of 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile (CID 671457) is 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile.
What is the SMILES notation for 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The canonical SMILES for 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is Cc1nc(SCc2ccc([N+](=O)[O-])cc2)c(C#N)c(C)c1Cl.
What is the InChIKey of 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
The InChIKey is AULIHCRATDVDIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClN3O2S/c1-9-13(7-17)15(18-10(2)14(9)16)22-8-11-3-5-12(6-4-11)19(20)21/h3-6H,8H2,1-2H3.
What are the key properties of 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile?
5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile has a molecular weight of 333.80 g/mol, XLogP of 4.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-4,6-dimethyl-2-[(4-nitrophenyl)methylsulfanyl]pyridine-3-carbonitrile is sourced from PubChem (CID 671457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).