6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile

C12H12N2O2S — CID 2745216

IUPAC6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
SMILESC#CCSc1nc(C(OC)OC)ccc1C#N
InChIInChI=1S/C12H12N2O2S/c1-4-7-17-11-9(8-13)5-6-10(14-11)12(15-2)16-3/h1,5-6,12H,7H2,2-3H3
InChIKeyPJAYDKBFMUOCER-UHFFFAOYSA-N
MW248.31 g/mol
LogP1.97
Rot. Bonds5

About 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile

6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile (PubChem CID 2745216) has the molecular formula C12H12N2O2S and a molecular weight of 248.31 g/mol. Its IUPAC name is 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile.

Molecular Properties

Compound Name6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
PubChem CID2745216
Molecular FormulaC12H12N2O2S
Molecular Weight248.31 g/mol
Exact Mass248.06
IUPAC Name6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile
SMILESC#CCSc1nc(C(OC)OC)ccc1C#N
InChIInChI=1S/C12H12N2O2S/c1-4-7-17-11-9(8-13)5-6-10(14-11)12(15-2)16-3/h1,5-6,12H,7H2,2-3H3
InChIKeyPJAYDKBFMUOCER-UHFFFAOYSA-N
XLogP1.97
TPSA55.14 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.31
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile?
The IUPAC name of 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile (CID 2745216) is 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile.
What is the SMILES notation for 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile?
The canonical SMILES for 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile is C#CCSc1nc(C(OC)OC)ccc1C#N.
What is the InChIKey of 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile?
The InChIKey is PJAYDKBFMUOCER-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O2S/c1-4-7-17-11-9(8-13)5-6-10(14-11)12(15-2)16-3/h1,5-6,12H,7H2,2-3H3.
What are the key properties of 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile?
6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile has a molecular weight of 248.31 g/mol, XLogP of 1.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(dimethoxymethyl)-2-prop-2-ynylsulfanylpyridine-3-carbonitrile is sourced from PubChem (CID 2745216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).