3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile

C16H17N3OS — CID 62305653

IUPAC3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
SMILESCc1cc(C)nc(SCCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C16H17N3OS/c1-12-9-13(2)19-16(18-12)21-8-4-7-20-15-6-3-5-14(10-15)11-17/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyVSSCAYAIFPOSRL-UHFFFAOYSA-N
MW299.40 g/mol
LogP3.53
Rot. Bonds6

About 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile

3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile (PubChem CID 62305653) has the molecular formula C16H17N3OS and a molecular weight of 299.40 g/mol. Its IUPAC name is 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
PubChem CID62305653
Molecular FormulaC16H17N3OS
Molecular Weight299.40 g/mol
Exact Mass299.11
IUPAC Name3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
SMILESCc1cc(C)nc(SCCCOc2cccc(C#N)c2)n1
InChIInChI=1S/C16H17N3OS/c1-12-9-13(2)19-16(18-12)21-8-4-7-20-15-6-3-5-14(10-15)11-17/h3,5-6,9-10H,4,7-8H2,1-2H3
InChIKeyVSSCAYAIFPOSRL-UHFFFAOYSA-N
XLogP3.53
TPSA58.80 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.40
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
2-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305822
4-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]aniline
CID 62304959
3-(3-pyrazin-2-ylsulfanylpropoxy)benzonitrile
CID 55249089
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
CID 43289920
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289967
3-[2-(6-methyl-2-pyridinyl)ethoxy]benzonitrile
CID 19357406
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile (CID 62305653) is 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile is Cc1cc(C)nc(SCCCOc2cccc(C#N)c2)n1.
What is the InChIKey of 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
The InChIKey is VSSCAYAIFPOSRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N3OS/c1-12-9-13(2)19-16(18-12)21-8-4-7-20-15-6-3-5-14(10-15)11-17/h3,5-6,9-10H,4,7-8H2,1-2H3.
What are the key properties of 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile?
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile has a molecular weight of 299.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 62305653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).