4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile

C18H19NOS — CID 43290018

IUPAC4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
SMILESCc1ccc(SCCCOc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H19NOS/c1-14-4-9-18(12-15(14)2)21-11-3-10-20-17-7-5-16(13-19)6-8-17/h4-9,12H,3,10-11H2,1-2H3
InChIKeyIPDXALFIWDESQL-UHFFFAOYSA-N
MW297.42 g/mol
LogP4.74
Rot. Bonds6

About 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile

4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile (PubChem CID 43290018) has the molecular formula C18H19NOS and a molecular weight of 297.42 g/mol. Its IUPAC name is 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile.

Molecular Properties

Compound Name4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
PubChem CID43290018
Molecular FormulaC18H19NOS
Molecular Weight297.42 g/mol
Exact Mass297.12
IUPAC Name4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile
SMILESCc1ccc(SCCCOc2ccc(C#N)cc2)cc1C
InChIInChI=1S/C18H19NOS/c1-14-4-9-18(12-15(14)2)21-11-3-10-20-17-7-5-16(13-19)6-8-17/h4-9,12H,3,10-11H2,1-2H3
InChIKeyIPDXALFIWDESQL-UHFFFAOYSA-N
XLogP4.74
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile?
The IUPAC name of 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile (CID 43290018) is 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile.
What is the SMILES notation for 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile?
The canonical SMILES for 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile is Cc1ccc(SCCCOc2ccc(C#N)cc2)cc1C.
What is the InChIKey of 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile?
The InChIKey is IPDXALFIWDESQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19NOS/c1-14-4-9-18(12-15(14)2)21-11-3-10-20-17-7-5-16(13-19)6-8-17/h4-9,12H,3,10-11H2,1-2H3.
What are the key properties of 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile?
4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile has a molecular weight of 297.42 g/mol, XLogP of 4.74, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(3,4-dimethylphenyl)sulfanylpropoxy]benzonitrile is sourced from PubChem (CID 43290018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).