2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

C12H16N2OS — CID 52634411

IUPAC2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCOCCCSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C12H16N2OS/c1-9-7-10(2)14-12(11(9)8-13)16-6-4-5-15-3/h7H,4-6H2,1-3H3
InChIKeyLPELIESUJZRTKL-UHFFFAOYSA-N
MW236.34 g/mol
LogP2.70
Rot. Bonds5

About 2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile

2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 52634411) has the molecular formula C12H16N2OS and a molecular weight of 236.34 g/mol. Its IUPAC name is 2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
PubChem CID52634411
Molecular FormulaC12H16N2OS
Molecular Weight236.34 g/mol
Exact Mass236.10
IUPAC Name2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile
SMILESCOCCCSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C12H16N2OS/c1-9-7-10(2)14-12(11(9)8-13)16-6-4-5-15-3/h7H,4-6H2,1-3H3
InChIKeyLPELIESUJZRTKL-UHFFFAOYSA-N
XLogP2.70
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.34
LogP ≤ 52.70
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-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile (CID 52634411) is 2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is COCCCSc1nc(C)cc(C)c1C#N.
What is the InChIKey of 2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is LPELIESUJZRTKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2OS/c1-9-7-10(2)14-12(11(9)8-13)16-6-4-5-15-3/h7H,4-6H2,1-3H3.
What are the key properties of 2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile?
2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 236.34 g/mol, XLogP of 2.70, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxypropylsulfanyl)-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 52634411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).