3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile

C14H15N3OS — CID 43289920

IUPAC3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
SMILESCn1ccnc1SCCCOc1cccc(C#N)c1
InChIInChI=1S/C14H15N3OS/c1-17-7-6-16-14(17)19-9-3-8-18-13-5-2-4-12(10-13)11-15/h2,4-7,10H,3,8-9H2,1H3
InChIKeyOFCDENPIHSXJAG-UHFFFAOYSA-N
MW273.36 g/mol
LogP2.85
Rot. Bonds6

About 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile

3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile (PubChem CID 43289920) has the molecular formula C14H15N3OS and a molecular weight of 273.36 g/mol. Its IUPAC name is 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
PubChem CID43289920
Molecular FormulaC14H15N3OS
Molecular Weight273.36 g/mol
Exact Mass273.09
IUPAC Name3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile
SMILESCn1ccnc1SCCCOc1cccc(C#N)c1
InChIInChI=1S/C14H15N3OS/c1-17-7-6-16-14(17)19-9-3-8-18-13-5-2-4-12(10-13)11-15/h2,4-7,10H,3,8-9H2,1H3
InChIKeyOFCDENPIHSXJAG-UHFFFAOYSA-N
XLogP2.85
TPSA50.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.36
LogP ≤ 52.85
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-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]aniline
CID 43366255
2-[3-(3,4-dimethylphenoxy)propylsulfanyl]-1-methylimidazole
CID 47166851
3-(2-pyrimidin-2-ylsulfanylethoxy)benzonitrile
CID 43290058
3-(3-pyrazin-2-ylsulfanylpropoxy)benzonitrile
CID 55249089
3-[3-(2-methylimidazol-1-yl)propoxy]benzonitrile
CID 43289188
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
3-[3-[methyl-[(1-methylimidazol-2-yl)methyl]amino]propoxy]benzonitrile
CID 63015009
3-(2-imidazo[1,5-a]pyridin-3-ylsulfanylethoxy)benzonitrile
CID 60515102
3-[3-(3-bromophenyl)sulfanylpropoxy]benzonitrile
CID 63539105
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289967
1-methyl-2-[3-(2-methylphenoxy)propylsulfanyl]imidazole
CID 47448835

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile (CID 43289920) is 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile is Cn1ccnc1SCCCOc1cccc(C#N)c1.
What is the InChIKey of 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile?
The InChIKey is OFCDENPIHSXJAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N3OS/c1-17-7-6-16-14(17)19-9-3-8-18-13-5-2-4-12(10-13)11-15/h2,4-7,10H,3,8-9H2,1H3.
What are the key properties of 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile?
3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile has a molecular weight of 273.36 g/mol, XLogP of 2.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-methylimidazol-2-yl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 43289920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).