3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile

C14H19NO2S — CID 66139224

IUPAC3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile
SMILESCC(CCO)SCCCOc1cccc(C#N)c1
InChIInChI=1S/C14H19NO2S/c1-12(6-7-16)18-9-3-8-17-14-5-2-4-13(10-14)11-15/h2,4-5,10,12,16H,3,6-9H2,1H3
InChIKeyMGZPYNPSYUVUMY-UHFFFAOYSA-N
MW265.38 g/mol
LogP2.83
Rot. Bonds8

About 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile

3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile (PubChem CID 66139224) has the molecular formula C14H19NO2S and a molecular weight of 265.38 g/mol. Its IUPAC name is 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile.

Molecular Properties

Compound Name3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile
PubChem CID66139224
Molecular FormulaC14H19NO2S
Molecular Weight265.38 g/mol
Exact Mass265.11
IUPAC Name3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile
SMILESCC(CCO)SCCCOc1cccc(C#N)c1
InChIInChI=1S/C14H19NO2S/c1-12(6-7-16)18-9-3-8-17-14-5-2-4-13(10-14)11-15/h2,4-5,10,12,16H,3,6-9H2,1H3
InChIKeyMGZPYNPSYUVUMY-UHFFFAOYSA-N
XLogP2.83
TPSA53.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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CID 43289724
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CID 43289461
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CID 54593211
3-[3-(2-bromophenyl)sulfanylpropoxy]benzonitrile
CID 43290132
3-[3-(2-chlorophenyl)sulfanylpropoxy]benzonitrile
CID 43289967
3-[2-[methyl(propan-2-yl)amino]ethoxy]benzonitrile
CID 43288705
3-(3-benzylsulfanylpropoxy)benzonitrile
CID 43289934
3-[3-(3-methylphenoxy)propylsulfanyl]butan-1-amine
CID 66229530
3-[3-(4,6-dimethylpyrimidin-2-yl)sulfanylpropoxy]benzonitrile
CID 62305653
3-(5-oxohexoxy)benzonitrile
CID 62030651
3-[2-(4-methylphenoxy)ethoxy]benzonitrile
CID 22685151
3-[2-(4-methoxyphenoxy)ethoxy]benzonitrile
CID 22686799

Frequently Asked Questions

What is the IUPAC name of 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile?
The IUPAC name of 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile (CID 66139224) is 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile.
What is the SMILES notation for 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile?
The canonical SMILES for 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile is CC(CCO)SCCCOc1cccc(C#N)c1.
What is the InChIKey of 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile?
The InChIKey is MGZPYNPSYUVUMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO2S/c1-12(6-7-16)18-9-3-8-17-14-5-2-4-13(10-14)11-15/h2,4-5,10,12,16H,3,6-9H2,1H3.
What are the key properties of 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile?
3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile has a molecular weight of 265.38 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(4-hydroxybutan-2-ylsulfanyl)propoxy]benzonitrile is sourced from PubChem (CID 66139224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).