2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

C15H22N2OS — CID 5135066

IUPAC2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCCCCCCSc1nc(C)cc(COC)c1C#N
InChIInChI=1S/C15H22N2OS/c1-4-5-6-7-8-19-15-14(10-16)13(11-18-3)9-12(2)17-15/h9H,4-8,11H2,1-3H3
InChIKeyIGVBKRITUONCKZ-UHFFFAOYSA-N
MW278.42 g/mol
LogP4.08
Rot. Bonds8

About 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile

2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (PubChem CID 5135066) has the molecular formula C15H22N2OS and a molecular weight of 278.42 g/mol. Its IUPAC name is 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
PubChem CID5135066
Molecular FormulaC15H22N2OS
Molecular Weight278.42 g/mol
Exact Mass278.15
IUPAC Name2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile
SMILESCCCCCCSc1nc(C)cc(COC)c1C#N
InChIInChI=1S/C15H22N2OS/c1-4-5-6-7-8-19-15-14(10-16)13(11-18-3)9-12(2)17-15/h9H,4-8,11H2,1-3H3
InChIKeyIGVBKRITUONCKZ-UHFFFAOYSA-N
XLogP4.08
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.42
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The IUPAC name of 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile (CID 5135066) is 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile.
What is the SMILES notation for 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The canonical SMILES for 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is CCCCCCSc1nc(C)cc(COC)c1C#N.
What is the InChIKey of 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
The InChIKey is IGVBKRITUONCKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2OS/c1-4-5-6-7-8-19-15-14(10-16)13(11-18-3)9-12(2)17-15/h9H,4-8,11H2,1-3H3.
What are the key properties of 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile?
2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile has a molecular weight of 278.42 g/mol, XLogP of 4.08, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexylsulfanyl-4-(methoxymethyl)-6-methylpyridine-3-carbonitrile is sourced from PubChem (CID 5135066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).