2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine

C13H19NO2S — CID 102925442

IUPAC2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine
SMILESCc1cc(C)nc(SCCC2OCCCO2)c1
InChIInChI=1S/C13H19NO2S/c1-10-8-11(2)14-12(9-10)17-7-4-13-15-5-3-6-16-13/h8-9,13H,3-7H2,1-2H3
InChIKeyMMARALIKZBKSSL-UHFFFAOYSA-N
MW253.37 g/mol
LogP2.94
Rot. Bonds4

About 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine

2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine (PubChem CID 102925442) has the molecular formula C13H19NO2S and a molecular weight of 253.37 g/mol. Its IUPAC name is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine.

Molecular Properties

Compound Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine
PubChem CID102925442
Molecular FormulaC13H19NO2S
Molecular Weight253.37 g/mol
Exact Mass253.11
IUPAC Name2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine
SMILESCc1cc(C)nc(SCCC2OCCCO2)c1
InChIInChI=1S/C13H19NO2S/c1-10-8-11(2)14-12(9-10)17-7-4-13-15-5-3-6-16-13/h8-9,13H,3-7H2,1-2H3
InChIKeyMMARALIKZBKSSL-UHFFFAOYSA-N
XLogP2.94
TPSA31.35 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.37
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine?
The IUPAC name of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine (CID 102925442) is 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine.
What is the SMILES notation for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine?
The canonical SMILES for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine is Cc1cc(C)nc(SCCC2OCCCO2)c1.
What is the InChIKey of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine?
The InChIKey is MMARALIKZBKSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19NO2S/c1-10-8-11(2)14-12(9-10)17-7-4-13-15-5-3-6-16-13/h8-9,13H,3-7H2,1-2H3.
What are the key properties of 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine?
2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine has a molecular weight of 253.37 g/mol, XLogP of 2.94, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1,3-dioxan-2-yl)ethylsulfanyl]-4,6-dimethylpyridine is sourced from PubChem (CID 102925442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).