2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C16H14Cl2N2OS — CID 1109470

IUPAC2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C16H14Cl2N2OS/c1-10-5-12(8-21-2)14(7-19)16(20-10)22-9-11-3-4-13(17)6-15(11)18/h3-6H,8-9H2,1-2H3
InChIKeyHLIQVEVRUAKVDY-UHFFFAOYSA-N
MW353.27 g/mol
LogP5.01
Rot. Bonds5

About 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 1109470) has the molecular formula C16H14Cl2N2OS and a molecular weight of 353.27 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID1109470
Molecular FormulaC16H14Cl2N2OS
Molecular Weight353.27 g/mol
Exact Mass352.02
IUPAC Name2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCOCc1cc(C)nc(SCc2ccc(Cl)cc2Cl)c1C#N
InChIInChI=1S/C16H14Cl2N2OS/c1-10-5-12(8-21-2)14(7-19)16(20-10)22-9-11-3-4-13(17)6-15(11)18/h3-6H,8-9H2,1-2H3
InChIKeyHLIQVEVRUAKVDY-UHFFFAOYSA-N
XLogP5.01
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.27
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 1109470) is 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is COCc1cc(C)nc(SCc2ccc(Cl)cc2Cl)c1C#N.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is HLIQVEVRUAKVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14Cl2N2OS/c1-10-5-12(8-21-2)14(7-19)16(20-10)22-9-11-3-4-13(17)6-15(11)18/h3-6H,8-9H2,1-2H3.
What are the key properties of 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 353.27 g/mol, XLogP of 5.01, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methylsulfanyl]-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 1109470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).