2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

C15H22N2O2S2 — CID 3338001

IUPAC2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCCCCS(=O)CC(O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C15H22N2O2S2/c1-4-5-6-21(19)10-13(18)9-20-15-14(8-16)11(2)7-12(3)17-15/h7,13,18H,4-6,9-10H2,1-3H3
InChIKeyZPQCXOLTNLGFNQ-UHFFFAOYSA-N
MW326.49 g/mol
LogP2.57
Rot. Bonds8

About 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile

2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (PubChem CID 3338001) has the molecular formula C15H22N2O2S2 and a molecular weight of 326.49 g/mol. Its IUPAC name is 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.

Molecular Properties

Compound Name2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
PubChem CID3338001
Molecular FormulaC15H22N2O2S2
Molecular Weight326.49 g/mol
Exact Mass326.11
IUPAC Name2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile
SMILESCCCCS(=O)CC(O)CSc1nc(C)cc(C)c1C#N
InChIInChI=1S/C15H22N2O2S2/c1-4-5-6-21(19)10-13(18)9-20-15-14(8-16)11(2)7-12(3)17-15/h7,13,18H,4-6,9-10H2,1-3H3
InChIKeyZPQCXOLTNLGFNQ-UHFFFAOYSA-N
XLogP2.57
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.49
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The IUPAC name of 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile (CID 3338001) is 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile.
What is the SMILES notation for 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The canonical SMILES for 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is CCCCS(=O)CC(O)CSc1nc(C)cc(C)c1C#N.
What is the InChIKey of 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
The InChIKey is ZPQCXOLTNLGFNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2S2/c1-4-5-6-21(19)10-13(18)9-20-15-14(8-16)11(2)7-12(3)17-15/h7,13,18H,4-6,9-10H2,1-3H3.
What are the key properties of 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile?
2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile has a molecular weight of 326.49 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-butylsulfinyl-2-hydroxypropyl)sulfanyl-4,6-dimethylpyridine-3-carbonitrile is sourced from PubChem (CID 3338001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).